DICL_CP_0330237 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0330237

PubChem CID

54678486

Molecular Formula

C₁₉H₁₆O₄

Molecular Weight

308.333 g/mol

Synonyms/Alias

[warfarin; 81-81-2; Coumadin; Coumafene; Zoocoumarin; Coumafen; Brumolin; Coumefene; Kypfarin; Solfarin; Warfarine; Dethmor; Dethnel; Kumader; Kumadu; Maveran; Rosex; Athrombine-K; Frass-Ratron; Vampi...[warfarin; 81-81-2; Coumadin; Coumafene; Zoocoumarin; Coumafen; Brumolin; Coumefene; Kypfarin; Solfarin; Warfarine; Dethmor; Dethnel; Kumader; Kumadu; Maveran; Rosex; Athrombine-K; Frass-Ratron; Vampirinip II; Coumarins; Mar-Frin; Panwarfin; Rattentraenke; Rodafarin; Ratorex; Rattunal; Warfarat; Ratron; Temus W; Vampirinip iii; Prothromadin; Rats-no-more; Tox-hid; Rat-Gard; Rat-Kill; Rat-Trol; Ratten-Koederrohr; Coumaphene; Rat-Mix; Rat-Ola; Ro-Deth; Kumatox; Rat-a-way; Ratoxin; Rat & mice bait; Warfarin plus; Rat-B-gon; Maag Rattentod Cum; Rodex blox; Liqua-tox; Mouse pak; D-Con; Warfarin Q; CO-Rax; Dicusat E; Fasco fascrat powder; Twin light rat away; Ratron G; Eastern states duocide; Martins mar-frin; Compound 42; rac-Warfarin; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one; Place-pax; Rodafarin C; WARF compound 42; Arab Rat Death; Rough & ready mouse mix; Latka 42; Coumaphen; Warf 42; Ratox; 200 coumarin; Cov-R-Tox; Spray-trol brand roden-trol; Rattenstreupulver Neu Schacht; Arab rat deth; Rat-o-cide #2; Warfarina; Warfarinum; Warficide; Sorexa plus; 2-hydroxy-3-(3-oxo-1-phenylbutyl)-4h-chromen-4-one; Rattenstreupulver new schacht; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; W.A.R.F. 42; Rcra waste number P001; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one; 2H-1-Benzopyran-2-one; 4-hydroxy-3-(3-oxo-1-phenylbutyl)-; Choice; Rodex; Caswell No. 903; Warfarine [INN-French]; Warfarine [ISO-French]; Warfarinum [INN-Latin]; Warfarina [INN-Spanish]; 3-(1-Phenyl-2-acetylethyl)-4-hydroxycoumarin; Warfarin plus [discontinued]; Athrombin-K; Sakarat; Sewarin; 4-Hydroxy-3-(3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin; HSDB 1786; 3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin; UNII-5Q7ZVV76EI; 1-(4-Hydroxy-3-coumarinyl)-1-phenyl-3-buta; Zoocoumarin [Netherlands and USSR]; 951658-59-6; EINECS 201-377-6; RAX; 5Q7ZVV76EI; Rat and mice bait; 4-Idrossi-3-(3-oxo-1-fenil-butil)-cumarine; NSC 59813; NSC-59813; (RS)-Warfarin; Warfarin (INN); DL-3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin; EPA Pesticide Chemical Code 086002; Waran; BRN 1293536; (Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine; 4OH-Coumarin deriv.; DTXSID5023742; 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin; Rat-o-cide No. 2; NSC59813; Coumarin; 3-(alpha-acetonylbenzyl)-4-hydroxy-; Rough and ready mouse mix; 3-(Acetonylbenzyl)-4-hydroxycoumarin; 5543-58-8; 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin; CHEMBL1464; (R)-(+)-Warfarin; DTXCID703742; 3-(.alpha.-Acetonylbenzyl)-4-hydroxycoumarin; 4-Idrossi-3-(3-oxo-)-fenil-butil)-cumarine; CHEBI:87732; EC 201-377-6; 5-18-04-00162 (Beilstein Handbook Reference); Coumafene [French]; NCGC00094810-01; WARFARIN [INN]; Warfarine (INN-French); Warfarine (ISO-French); Warfarinum (INN-Latin); Zoocoumarin [Russian]; Latka 42 [Czech]; Warfarina (INN-Spanish); Warfarin [INN:BAN]; WARFARIN (USP-RS); WARFARIN [USP-RS]; (Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarin; Coumarin; 3-(.alpha.-acetonylbenzyl)-4-hydroxy-; Warfarin plus (discontinued); Warfarin; analytical standard; 3-(.alpha.-Phenyl-.beta.-acetylethyl)-4-hydroxycoumarin; 4-HYDROXY-3-((1RS)-3-OXO-1-PHENYLBUTYL)COUMARIN; Warfarin [BSI:ISO]; Zoocoumarin (Netherlands and USSR); s-(-)-warfarin; (+/-)-4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL)-2H-1-BENZOPYRAN-2-ONE; CAS-81-81-2; (R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one; (S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one; Warfarin [ISO]; Choice (TN); Warf 10; SR-01000195154; NCGC00094810-04; RCRA waste no. P001; CBKinase1_000192; CBKinase1_012592; wafarin; delta-con; racemic warfarin; Athrombine K; DL-warfarin; Rat-alpha-way; Rat-beta-gon; Killgerm sewarin p; 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one; 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one; R-(+)-3-Acetonybenzyl)-4-hydroxycoumarin; 4-Hydroxy-3-(3-oxo-1-fenyl-butyl) cumarine [Dutch]; 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin [German]; (+/-)-warfarin; 4-Idrossi-3-(3-oxo-1-fenil-butil)-cumarine [Italian]; MOUSE-PAK; Rattentraenke (German); Spectrum_000194; Warf-12; (Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine [French]; 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin [German]; WARFARIN [HSDB]; WARFARIN [MI]; WARF-42;Athrombine-K; WARFARIN [VANDF]; (.+/-.)-Warfarin; Spectrum2_000935; Spectrum3_000583; Spectrum4_000381; Spectrum5_001751; RODEX; RODEX BLOX; VAMPIRINIP II& III; WARFARIN [WHO-DD]; Ratten-Koederrohr (German); SCHEMBL3689; CHEMBL7252; BSPBio_002026; CBDivE_002127; CBDivE_013236; KBioGR_000901; KBioSS_000674; MLS001304042; DivK1c_000444; SCHEMBL136434; SPECTRUM1500613; SPBio_000870; GTPL6853; (+-)-WARFARIN-ALCOHOL; CHEBI:10033; HMS501G06; KBio1_000444; KBio2_000674; KBio2_003242; KBio2_005810; KBio3_001526; B01AA03; NINDS_000444; QTXVAVXCBMYBJW-UHFFFAOYSA-N; Warfarin; 1mg/ml in Acetonitrile; HMS1921K07; HMS2092C20; HMS2233L10; HMS3372L19; HMS3648B15; HMS3714G21; Pharmakon1600-01500613; HY-B0687; Tox21_113185; Tox21_202182; Tox21_300531; Warfarin 1.0 mg/ml in Acetonitrile; BBL027615; BDBM50343352; CCG-39672; MFCD00272376; NSC757385; s4545; STK364490; WLN: T66 BOVJ DYR&1V1 EQ; AKOS005430103; AKOS026749956; DB00682; NSC-757385; Rattenstreupulver Neu Schacht (German); SB48255; SB48256; IDI1_000444; SMP1_000316; USEPA/OPP Pesticide Code: 086002; Warfarin 100 microg/mL in Acetonitrile; NCGC00094810-02; NCGC00094810-03; NCGC00094810-05; NCGC00094810-06; NCGC00159398-03; NCGC00178855-01; NCGC00188986-01; NCGC00188986-02; NCGC00254457-01; NCGC00259731-01; AC-15978; SMR000718754; SBI-0051556.P002; DB-052729; DB-052730; DB-330360; DL-3-(a-Acetonylbenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl)-benzyl-4-hydroxycoumarin; 3-(alpha-Acetonylbenzene)-4-hydroxycoumarin; NS00010884; Warfarin; PESTANAL(R); analytical standard; EN300-51918; 4-Hydroxy-3- (3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3- (3-oxo-1-phenyl-butyl)-cumarin; 4-Idrossi-3- (3-oxo-)-fenil-butil)-cumarine; C01541; Coumarin; 4-hydroxy-3-(1-phenyl-3-oxobutyl); D08682; H10432; AB00052125_02; AB00876255-06; (RS)-4-hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; 3-alpha-phenyl-beta-acetylethyl-4-hydroxycoumarin; Q407431; 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one; 4-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-2-one; SR-01000195154-3; SR-01000195154-4; BRD-A24514565-001-02-2; BRD-A24514565-236-01-6; COUMARIN; 3-(ALPHA-ACETONYLBENZYL)-4-HYDROXY; COUMARIN;3-(ALPHA-ACETONYLBENZYL)-4-HYDROXY-; SR-01000195154-10; 3-(.alpha.-Phenyl-.beta.-acetylaethyl)-4-hydroxycumarin; 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one; COUMARIN; 4-HYDROXY-3(1-PHENYL-3-OXO-BUTYL)-; Warfarin; British Pharmacopoeia (BP) Reference Standard; Z732250592; 4-(4-hydroxy-2-oxo-2H-3-chromenyl)-4-phenyl-2-buta; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one #; Warfarin4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-chromen-2-one; 4-hydroxy-3-(3-oxo-1-phenyl butyl)-2h-1-benzopyran-2-one; rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one; Warfarin; United States Pharmacopeia (USP) Reference Standard; 2H-1-BENZOPYRAN-2-ONE; 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL); 4-HYDROXY-3(3-OXO-1-PHENYLBUTYL)-2H-1-BENZOPYRAN-2-ONE; R-(+)-4-Hydroxy-3-(3-oxo-1-phenybutyl)-2H-1-benzopyran-2-one; 2HK-1-BENZOPYTAN-2-ONE;4-HYDROXY-3-(3-OXO-1-PHENYL BUTYL)-]

InChI Key

PJVWKTKQMONHTI-UHFFFAOYSA-N

InChI

InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H...

IUPAC Name

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

CAS Number

81-81-2

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

39 41 0 0 0 0 0 0 0 0999 V2000
-1.3155 -3.5377 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 -2.4312 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -2.614...

Download SDF File (3340 bytes)

Experimental Data

Activity Data

Target Ion Channel

Connexin 43

Uniprot Accession Number

P17302

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

pIC50: 5.12

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

−10 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

HeLa cell

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

F84, F165, and F169 are highly common residues often found at the exact docking site of these compounds

Disease Information

Related Disease

treatment of cardiac arrhythmias and other dysfunctions

References

DOI

10.3390/biomedicines11071972

URL

N/A (Not available)

PMID

37509611

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.6096

Complexity

87.7318

TPSA (Å²)

67.51

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties