1-(3,4-Dimethoxy-benzyl)-7,8-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline

ID: ALA96782

Chembl Id: CHEMBL96782

PubChem CID: 10043487

Max Phase: Preclinical

Molecular Formula: C22H26N2O2

Molecular Weight: 350.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)cc1OC

Standard InChI:  InChI=1S/C22H26N2O2/c1-13-5-7-16-17-9-10-23-18(22(17)24-21(16)14(13)2)11-15-6-8-19(25-3)20(12-15)26-4/h5-8,12,18,23-24H,9-11H2,1-4H3

Standard InChI Key:  HRQBRNSKRJHFLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA96782

   1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.46

Molecular Weight (Monoisotopic): 350.1994

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 4.37

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: 0.40

References

1. Audia JE, Evrard DA, Murdoch GR, Droste JJ, Nissen JS, Schenck KW, Fludzinski P, Lucaites VL, Nelson DL, Cohen ML..  (1996)  Potent, selective tetrahydro-beta-carboline antagonists of the serotonin 2B (5HT2B) contractile receptor in the rat stomach fundus.,  39  (14): [PMID:8709108] [10.1021/jm960062t]

Source

Source(1):

• Scientific Literature