6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline

ID: ALA285506

Chembl Id: CHEMBL285506

PubChem CID: 13646438

Max Phase: Preclinical

Molecular Formula: C18H18ClN

Molecular Weight: 283.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1

Standard InChI:  InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1

Standard InChI Key:  NYIDPSGGLMYASF-ZWKOTPCHSA-N

Alternative Forms

1. Parent:

   

   ALA285506

   6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline;HBr

2. Alternative Forms:

   

   ALA285506

   (6S,10bR)-6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

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: 283.80

Molecular Weight (Monoisotopic): 283.1128

AlogP: 4.62

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.29

CX LogP: 4.52

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.23

References

1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO..  (1990)  Pyrroloisoquinoline antidepressants. 3. A focus on serotonin.,  33  (10): [PMID:2213832] [10.1021/jm00172a018]

Source

Source(1):

• Scientific Literature