(3aS,8R,8aS)-5-chloro-6,8-dimethyl-1,2,3,3a,8,8a-hexahydro-indeno[1,2-c]pyrrole

ID: ALA379180

Chembl Id: CHEMBL379180

PubChem CID: 44414136

Max Phase: Preclinical

Molecular Formula: C13H16ClN

Molecular Weight: 221.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1Cl)[C@H]1CNC[C@H]1[C@H]2C

Standard InChI:  InChI=1S/C13H16ClN/c1-7-3-9-8(2)11-5-15-6-12(11)10(9)4-13(7)14/h3-4,8,11-12,15H,5-6H2,1-2H3/t8-,11-,12+/m0/s1

Standard InChI Key:  LKSWCKLOGNAERN-KPXOXKRLSA-N

Alternative Forms

1. Parent:

   

   ALA379180

   (3aS,4R,8bS)-7-chloro-4,6-dimethyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole

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: 221.73

Molecular Weight (Monoisotopic): 221.0971

AlogP: 3.07

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.99

CX LogP: 3.09

CX LogD: 0.00

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.45

References

1. Huck BR, Llamas L, Robarge MJ, Dent TC, Song J, Hodnick WF, Crumrine C, Stricker-Krongrad A, Harrington J, Brunden KR, Bennani YL..  (2006)  The design and synthesis of a tricyclic single-nitrogen scaffold that serves as a 5-HT2C receptor agonist.,  16  (15): [PMID:16750364] [10.1016/j.bmcl.2006.04.070]

Source

Source(1):

• Scientific Literature