DICL_CP_0316690 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0316690

PubChem CID

3394

Molecular Formula

C₁₅H₁₃FO₂

Molecular Weight

244.265 g/mol

Synonyms/Alias

[flurbiprofen; 5104-49-4; Ansaid; Froben; Antadys; 2-(2-fluorobiphenyl-4-yl)propanoic acid; 2-(3-fluoro-4-phenylphenyl)propanoic acid; Flubiprofen; 3-Fluoro-4-phenylhydratropic acid; Cebutid; Flurofen...[flurbiprofen; 5104-49-4; Ansaid; Froben; Antadys; 2-(2-fluorobiphenyl-4-yl)propanoic acid; 2-(3-fluoro-4-phenylphenyl)propanoic acid; Flubiprofen; 3-Fluoro-4-phenylhydratropic acid; Cebutid; Flurofen; Flurbiprofene; Flurbiprofeno; Flurbiprofenum; Ocufen; Flurbiprofene [INN-French]; Flurbiprofenum [INN-Latin]; Flurbiprofeno [INN-Spanish]; C15H13FO2; FP 70; BTS 18322; BTS-18322; U-27182; 2-Fluoro-alpha-methyl-(11-biphenyl)-4-acetic acid; (+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; CCRIS 3708; 51543-38-5; U 27182; 2-(2-Fluorobiphenyl-4-yl)propionic Acid; UNII-5GRO578KLP; EINECS 225-827-6; 5GRO578KLP; MFCD00079303; Stayban; Zepolas; Adfeed; 2-(2-FLUORO-[11-BIPHENYL]-4-YL)PROPANOIC ACID; BTS 18322; NSC-757037; (+-)-2-(2-Fluoro-4-biphenylyl)propionic acid; CHEBI:5130; DTXSID0037231; CHEMBL563; (+/-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; U-27182; 2-(2-Fluoro-4-biphenylyl)propionic acid; MLS000040873; Fluriproben; DTXCID8017231; Flugalin; 4-Biphenylacetic acid; 2-fluoro-alpha-methyl-; 2-Fluoro-alpha-methyl-4-biphenylacetic acid; NSC685701; NSC 757037; Flurbiprofen [USAN:USP:INN:BAN:JAN]; Ocuflur; SMR000042823; (11-Biphenyl)-4-acetic acid; 2-fluoro-alpha-methyl-; (+-)-; Flurbiprofene (INN-French); Flurbiprofenum (INN-Latin); Flurbiprofeno (INN-Spanish); FLURBIPROFEN (MART.); FLURBIPROFEN [MART.]; 2-fluoro--methyl-(11-biphenyl)-4-acetic acid; FLURBIPROFEN (USP-RS); FLURBIPROFEN [USP-RS]; 2-(2-fluoro-[11-biphenyl-4-yl])propanoic acid; (+/-)-2-(2-FLUORO-4-BIPHENYLYL)PROPIONIC ACID; Anmetarin; Yakuban; FLURBIPROFEN (EP MONOGRAPH); FLURBIPROFEN [EP MONOGRAPH]; FLURBIPROFEN (USP MONOGRAPH); FLURBIPROFEN [USP MONOGRAPH]; (11-Biphenyl)-4-acetic acid; 2-fluoro-alpha-methyl-; (+/-)-; Flurbiprofen (Ansaid); Flurbiprofen (USAN:USP:INN:BAN:JAN); Ansaid (TN); SR-01000003043; FLP; (R)-Flurbiprofen;MPC7869; 2-(2-fluoro-(11-biphenyl-4-yl))propanoic acid; U 27182; Flurbiprofen; (2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic acid; Flurbiprofen O; (11-Biphenyl)-4-acetic acid; 2-fluoro-alpha-methyl-; MKS-11; rac-Flurbiprofen; MFCD00866152; Flurbiprofen(S); NCGC00016654-01; (+-)Flurbiprofen; CAS-5104-49-4; EINECS 257-262-6; L-790330; Ocufen (Salt/Mix); [11-Biphenyl]-4-acetic acid; 2-fluoro-?-methyl-; (1)-2-Fluoro-alpha-methyl(11-biphenyl)-4-acetic acid; Flurbiprofen (NSAID); Spectrum_001096; Opera_ID_777; Prestwick0_000917; Prestwick1_000917; Prestwick2_000917; Prestwick3_000917; Spectrum2_001025; Spectrum3_000435; Spectrum4_000558; Spectrum5_000720; FLURBIPROFEN [MI]; 2-(3-fluoro-4-phenyl-phenyl)propanoic acid; F0371; (.+/-.)-Flurbiprofen; 2-Fluoro-alpha-methyl(11-biphenyl)-4-acetic acid; FLURBIPROFEN [INN]; FLURBIPROFEN [JAN]; Antiphlamine Pain Relieving; FLURBIPROFEN [USAN]; SCHEMBL2248; FLURBIPROFEN [VANDF]; 4-Biphenylacetic acid; 2-fluoro-.alpha.-methyl-; BSPBio_000794; BSPBio_002050; KBioGR_001255; KBioSS_001576; MLS000028441; MLS000758198; MLS001201729; MLS001401361; MLS006011431; MLS006011931; DivK1c_000804; FLURBIPROFEN [WHO-DD]; SPECTRUM1500308; SPBio_001209; SPBio_002983; BPBio1_000874; GTPL4194; SCHEMBL10029029; Flurbiprofen (JP17/USP/INN); HMS502I06; KBio1_000804; KBio2_001576; KBio2_004144; KBio2_006712; KBio3_001270; SYTBZMRGLBWNTM-UHFFFAOYSA-; [11-Biphenyl]-4-acetic acid; 2-fluoro-.alpha.-methyl-; M01AE09; M02AA19; R02AX01; S01BC04; NINDS_000804; FLURBIPROFEN [ORANGE BOOK]; HMS1570H16; HMS1920O20; HMS2051A05; HMS2090I06; HMS2091F21; HMS2097H16; HMS2232I08; HMS3259I12; HMS3268E10; HMS3370N14; HMS3371I05; HMS3393A05; HMS3414N17; HMS3649K11; HMS3655G19; HMS3678N15; HMS3714H16; Pharmakon1600-01500308; 2-FLUORO-[11-BIPHENYL]-4-(ALPHA-METHYL)ACETIC ACID; BCP09086; BCP13426; Tox21_110547; Tox21_302353; BBL010980; BDBM50074922; CCG-40243; Flurbiprofen - CAS 5104-49-4; HB3049; NSC755404; NSC757037; STK802101; Flurbiprofen; cyclooxygenase Inhibitor; AKOS004119934; AKOS016340701; AC-8106; CCG-100759; DB00712; KS-5035; NC00009; NC00563; NSC-685701; NSC-755404; 2(2-Fluoro-4-biphenylyl)propionic acid; IDI1_000804; NCGC00018157-03; NCGC00018157-04; NCGC00018157-05; NCGC00018157-08; NCGC00018157-11; NCGC00018157-13; NCGC00025287-03; NCGC00025287-04; NCGC00255457-01; HY-10582; NCI60_030812; SY291769; 2 -(2-fluoro-4-biphenylyl)propionic acid; 2-(2-fluoro-4-biphenylyl)-propionic acid; 2-(2-fluoro-biphenyl-4-yl)propionic acid; SBI-0051387.P003; DB-051888; 2-(2-fluoro-biphenyl-4-yl)-propionic acid; AB00051999; NS00003058; alpha-methyl-2-fluoro-4-biphenylylacetic acid; (RS)-2-(2-fluorobiphenyl-4-yl)propionic acid; (S)-2-(2-Fluoro-4-biphenylyl)propanoic Acid; 2-Fluoro-.alpha.-methyl-4-biphenylacetic acid; BIM-0051387.0001; C07013; D00330; AB00051999-17; AB00051999_18; EN300-7479231; (2RS)-2-(2-Fluorobiphenyl-4-yl)propanoic acid; 2-(2-Fluoro-11-biphenyl-4-yl)propanoic acid; 2-(2-Fluoro[11-biphenyl]-4-yl)propanoic acid; AO-295/42284050; Q419890; (.+/-.)-2-(2-Fluoro-4-biphenylyl)propionic acid; (r/s)-2-fluoro-alpha-methyl-4-biphenylacetic acid; Flurbiprofen; Antibiotic for Culture Media Use Only; Q-201129; SR-01000003043-2; SR-01000003043-5; SR-01000003043-6; 2-(2-fluoro-[11-biphenyl-4-yl])propanoic acid; 2-(2-Fluoro[11-biphenyl]-4-yl)propanoic acid #; BRD-A86044036-001-05-9; SR-01000003043-14; (.+/-.)-2-Fluoro-.alpha.-methyl-4-biphenylacetic acid; 2-Fluoro-.alpha.-methyl(11-biphenyl)-4-acetic acid; 2-fluoro-alpha-methyl-(11-biphenyl)-4-acetic acid; 2-Fluoro-alpha-methyl-[11-biphenyl]-4-a cetic acid; Z2216885233; (+/-)-2-FLUORO-.ALPHA.-METHYL-4-BIPHENYLACETIC ACID; [11-Biphenyl]-4-acetic acid; 2-fluoro-a-methyl-; (+/-)-; Flurbiprofen; European Pharmacopoeia (EP) Reference Standard; [11-Biphenyl]-4-acetic acid; 2-fluoro-a-methyl-; (A+/-)-; Flurbiprofen; United States Pharmacopeia (USP) Reference Standard; [11-Biphenyl]-4-acetic acid; 2-fluoro-.alpha.-methyl-; (.+/-.)-; (11-BIPHENYL)-4-ACETIC ACID; 2-FLUORO-.ALPHA.-METHYL-; (+/-)-; Flurbiprofen; 2-(2-Fluorobiphenyl-4-yl)propionic acid; 3-Fluoro-4-phenylhydratropic acid; Flurbiprofen; Pharmaceutical Secondary Standard; Certified Reference Material; InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H1H3(H1718)]

InChI Key

SYTBZMRGLBWNTM-UHFFFAOYSA-N

InChI

InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

IUPAC Name

2-(3-fluoro-4-phenylphenyl)propanoic acid

CAS Number

5104-49-4

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

18 19 0 0 0 0 0 0 0 0999 V2000
4.1173 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 -0...

Download SDF File (1627 bytes)

Experimental Data

Activity Data

Target Ion Channel

Acid-sensing ion channel 1

Uniprot Accession Number

P78348

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 169824 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−40 mV mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acs.jmedchem.7b01072

URL

N/A (Not available)

PMID

28949138

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.6808

Complexity

67.8868

TPSA (Å²)

37.3

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