6-Methyl-1-naphthalen-1-ylmethyl-2,3,4,4a,9,9a-hexahydro-1H-beta-carboline hydrochloride

ID: ALA1202891

Chembl Id: CHEMBL1202891

PubChem CID: 49860497

Max Phase: Preclinical

Molecular Formula: C23H25ClN2

Molecular Weight: 328.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1CCNC(Cc3cccc4ccccc34)C1N2.Cl

Standard InChI:  InChI=1S/C23H24N2.ClH/c1-15-9-10-21-20(13-15)19-11-12-24-22(23(19)25-21)14-17-7-4-6-16-5-2-3-8-18(16)17;/h2-10,13,19,22-25H,11-12,14H2,1H3;1H

Standard InChI Key:  GDESTFXCFABOLY-UHFFFAOYSA-N

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: 328.46

Molecular Weight (Monoisotopic): 328.1939

AlogP: 4.63

#Rotatable Bonds: 2

Polar Surface Area: 24.06

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.85

CX LogP: 4.65

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: 0.38

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