Molecular Details

DICL_CP_0322087 - N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0322087

PubChem CID

2160

Molecular Formula

C₂₀H₂₃N

Molecular Weight

277.411 g/mol

Synonyms/Alias

[amitriptyline; 50-48-6; Amitriptylin; Damitriptyline; Triptanol; Flavyl; Seroten; Proheptadiene; Lantron; Triptisol; Tryptanol; Adepress; Adepril; Damilen; Elavil; Amitryptiline; Triptilin; Redomex; ...[amitriptyline; 50-48-6; Amitriptylin; Damitriptyline; Triptanol; Flavyl; Seroten; Proheptadiene; Lantron; Triptisol; Tryptanol; Adepress; Adepril; Damilen; Elavil; Amitryptiline; Triptilin; Redomex; Amitriprolidine; Laroxyl; Amytriptylin; Amitriptilina; Amitriptylinum; Amitryptyline; Damilan; Laroxil; Ro 4-1575; MK 230; Sarotex; Amitriptylinum [INN-Latin]; Amitriptilina [INN-Spanish]; 5-(3-Dimethylaminopropylidene)-10;11-dihydro-5H-dibenzo(a;d)cycloheptene; 3-(10;11-Dihydro-5H-dibenzo(a;d)cyclohepten-5-ylidene)-N;N-dimethyl-1-propanamine; CCRIS 9174; HSDB 3007; 10;11-Dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a;d)cycloheptene; 3-(10;11-dihydro-5H-dibenzo[a;d][7]annulen-5-ylidene)-N;N-dimethylpropan-1-amine; N 750; EINECS 200-041-6; BRN 2217885; CHEBI:2666; Amitriptyline (INN); UNII-1806D8D52K; 5-(3-Dimethylaminopropylidene)-dibenzo-(a;d)(1;4)-cycloheptadiene; 3-(10;11-Dihydro-5H-dibenzo(a;d)cyclohepten-5-yliden)-N;N-dimethylpropylamin; 5H-Dibenzo(a;d)cycloheptene-delta5;gamma-propylamine; 10;11-dihydro-N;N-dimethyl-; CHEMBL629; 1806D8D52K; 5-(gamma-Dimethylaminopropylidine)-5H-dibenzo(a;d)(1;4)cycloheptadiene; 5-(3-Dimethylaminopropylidene)-10;11-dihydro-5H-dibenzo(a;d)cycloheptatriene; 5-(gamma-Dimethylaminopropylidene)-10;11-dihydro-5H-dibenzo(a;d)cycloheptene; 1-Propanamine; 3-(10;11-dihydro-5H-dibenzo(a;d)cyclohepten-5-ylidene)-N;N-dimethyl-; 10;11-Dihydro-N;N-dimethyl-5H-dibenzo(a;d)heptalene-delta(sup 5);gamma-propylamine; DTXSID7022594; EC 200-041-6; 5-(gamma-Dimethylaminopropylidene)-5H-Dibenzo[a;d][1;4]cycloheptadiene; Limbitrol; 10;11-Dihydro-N;N-dimethyl-5H-dibenzo(a;d)heptalene-delta(5);gamma-propylamine; 1-Propanamine; 3-(10;11-dihydro-5H-dibenzo[a;d]cyclohepten-5-ylidene)-N;N-dimethyl-; Amytriptiline; Elanil; Amitriptylin [German]; 5-(gamma-Dimethylaminopropylidene)-5H-dibenzo(a;d)(1;4)cycloheptadiene; Amitriptilina [Italian]; AMITRIPTYLINE [INN]; Amitriptylinum (INN-Latin); 3-(10;11-dihydro-5H-dibenzo[a;d]cyclohepten-5-ylidene)-N;N-dimethylpropan-1-amine; 5H-Dibenzo(a;d)cycloheptene-delta(sup 5);gamma-propylamine; 10;11-dihydro-N;N-dimethyl-; Amitriptilina (INN-Spanish); Amitriptyline [INN:BAN]; AMITRIPTYLINE (MART.); AMITRIPTYLINE [MART.]; AMITRIPTYLINE (USP IMPURITY); AMITRIPTYLINE [USP IMPURITY]; 5-(3-Dimethylaminopropylidene)-dibenzo-[a;d][1;4]-cycloheptadiene; 10;11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a;d]cycloheptene; 10;11-Dihydro-N;N-dimethyl-5H-dibenzo(a;d)heptalene-delta5;gamma-propylamine; 3-(10;11-Dihydro-5H-dibenzo[a;d]cyclohepten-5-ylidene)-N;N-dimethyl-1-propanamine; 5H-Dibenzo[a;d]cycloheptene-.delta.5;.gamma.-propylamine; 10;11-dihydro-N;N-dimethyl-; Laroxyl (TN); NCGC00015095-09; CAS-549-18-8; Elani; 3-(10;11-dihydro-5H-dibenzo(a;d)(7)annulen-5-ylidene)-N;N-dimethylpropan-1-amine; 3-(10;11-dihydro-5H-dibenzo(a;d)cyclohepten-5-ylidene)-N;N-dimethylpropan-1-amine; Domical (Salt/Mix); Laroxyl (Salt/Mix); Lentizol (Salt/Mix); Vanatrip (Salt/Mix); Triptizol (Salt/Mix); Amitriptylinum (Latin); Spectrum_000044; Prestwick0_000074; Prestwick1_000074; Prestwick2_000074; Prestwick3_000074; Spectrum2_000101; Spectrum3_000298; Spectrum4_000146; Spectrum5_000806; Lopac-A-8404; AMITRIPTYLINE [MI]; SCHEMBL7824; Lopac0_000112; Oprea1_479304; AMITRIPTYLINE [VANDF]; BSPBio_000287; BSPBio_001836; GTPL200; KBioGR_000592; KBioGR_002261; KBioSS_000424; KBioSS_002262; BIDD:GT0115; DivK1c_000766; SPBio_000082; SPBio_002208; AMITRIPTYLINE [WHO-DD]; BPBio1_000317; DTXCID502594; KBio1_000766; KBio2_000424; KBio2_002261; KBio2_002992; KBio2_004829; KBio2_005560; KBio2_007397; KBio3_001336; KBio3_002741; N06AA09; cMAP_000001; NINDS_000766; 5-(3-dimethylaminopropylidene)dibenzo[a;d][1;4]-cycloheptadiene; BCP09083; HY-B0527; PS01 - Amitriptyline/Nortriptyline; BDBM50020712; MK-230; PDSP1_001564; PDSP2_001548; s5947; STK525215; 5-(3-Dimethylaminopropylidene)-5H-dibenzo[a;d]-10;11-dihydrocycloheptene; 5-(gamma-Dimethylaminopropylidene)-5H-dibenzo[a;d]10;11-dihydrocycloheptene; AKOS000512694; CCG-204207; DB00321; SDCCGSBI-0050100.P005; 3-(10;11-Dihydro-5H-dibenzo[a;d][7]annulen-5-ylidene)-N;N-dimethyl-1-propanamine; IDI1_000766; MRF-0000533; NCGC00015095-01; NCGC00015095-02; NCGC00015095-03; NCGC00015095-04; NCGC00015095-05; NCGC00015095-06; NCGC00015095-07; NCGC00015095-08; NCGC00015095-10; NCGC00015095-11; NCGC00015095-12; NCGC00015095-14; NCGC00015095-26; NCGC00024433-04; NCGC00183047-01; dimethyl({3-[(2Z)-tricyclo[9.4.0.0^{3;8}]pentadeca-1(11);3(8);4;6;12;14-hexaen-2-ylidene]propyl})amine; N;N-dimethyl-3-(2-tricyclo[9.4.0.03;8]pentadeca-1(15);3;5;7;11;13-hexaenylidene)propan-1-amine; SBI-0050100.P004; 3B - Known Drug Blood Quantification Sample; AB00514631; AmitriptylineMK-230; N-750; Ro41575; CS-0009498; NS00000032; C06824; D07448; Q58397; AB00053417-12; AB00053417_13; AB00053417_14; L001041; W-109252; BRD-K53737926-003-05-4; BRD-K53737926-003-14-6; 5-(3-Dimethylpropylidene)dibenzo(a;d)(1;4)cycloheptadiene; NORTRIPTYLINE HYDROCHLORIDE IMPURITY F [EP IMPURITY]; 5-(.gamma.-Dimethylaminopropylidene)-5H-Dibenzo[a;d][1;4]cycloheptadiene; 5-(.gamma.-Dimethylaminopropylidine)-5H-dibenzo(a;d)(1;4)cycloheptadiene; 5-(3-Dimethylaminopropylidene)-10;11-dihyro-5h-dibenzo(a;d)cycloheptene; 10;11-Dihydro-5-(.gamma.-dimethylaminopropylidene)-5H-dibenzo(a;d)cycloheptene; 10;11-dihydro-N;N-dimethl-5H-dibenzo[a;d]cycloheptene-(delta(5; gamma))-propylamine; 10;11-Dihydro-N;N-dimethyl-5H-dibenzo(a;d)heptalene-.DELTA.5;.gamma.-propylamine; 3-(5;6-dihydrodibenzo[[?];[?]][7]annulen-11-ylidene)-N;N-dimethyl-propan-1-amine; 5-(.gamma.-Dimethylaminopropylidene)-10;11-dihydro-5H-dibenzo(a;d)cycloheptene; 5-(.gamma.-Dimethylaminopropylidene)-5H-dibenzo(a;d)-10;11-dihydrocycloheptene; 5H-Dibenzo(a;d)cyclopheptene-delta(sup 5);gamma-propylamine; 10;11-dihydro-n;n-dimethyl-; N-[3-(10;11-DIHYDRO-5H-DIBENZO[A;D]CYCLOHEPTEN-5-YLIDEN)PROPYL]-N;N-DIMETHYLAMINE; 3-(10;11-Dihydro-5H-dibenzo-[a;d]cyclohepten-5-ylidene)-N;N-dimethyl-1-propanamine; hydrochloride; 5H-Dibenzo(a;d)cycloheptene-.delta.(sup 5);.gamma.-propylamine; 10;11-dihydro-N;N-dimethyl-; 5H-Dibenzo[a;d]cycloheptene-Delta5;gamma-propylamine; 10;11-dihydro-N;N-dimethyl- (6CI;8CI) 5-(gamma-Dimethylaminopropylidene)-10;11-dihydro-5H-dibenzo[a;d]cycloheptene; dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3;8}]pentadeca-1(15);3;5;7;11;13-hexaen-2-ylidene]propyl})amine]

InChI Key

KRMDCWKBEZIMAB-UHFFFAOYSA-N

InChI

InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H...

IUPAC Name

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

CAS Number

50-48-6

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

44 46 0 0 0 0 0 0 0 0999 V2000
4.7879 -0.8752 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 -0.2673 1.2846 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 -1.292...

Download SDF File (3755 bytes)

Experimental Data

Activity Data

Target Ion Channel

Voltage-gated inwardly rectifying potassium channel KCNH2

Uniprot Accession Number

O35219

Function

Inhibitor

Species

Mus musculus (Mouse)

IC₅₀

IC₅₀: 3200 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

Not mention

Holding Potential

−90 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acs.jmedchem.2c01497

URL

N/A (Not available)

PMID

36512715

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

4.1686

Complexity

90.542

TPSA (Å²)

3.24

H-Bond Donors

H-Bond Acceptors

Ring Count

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