(3aS,8S,8aS)-5,6-dichloro-8-methyl-1,2,3,3a,8,8a-hexahydro-indeno[1,2-c]pyrrole

ID: ALA214362

Chembl Id: CHEMBL214362

PubChem CID: 44414297

Max Phase: Preclinical

Molecular Formula: C12H13Cl2N

Molecular Weight: 242.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1c2cc(Cl)c(Cl)cc2[C@H]2CNC[C@@H]12

Standard InChI:  InChI=1S/C12H13Cl2N/c1-6-7-2-11(13)12(14)3-8(7)10-5-15-4-9(6)10/h2-3,6,9-10,15H,4-5H2,1H3/t6-,9+,10-/m1/s1

Standard InChI Key:  VRECLQQMMYLGAN-WHFVKQHSSA-N

Alternative Forms

1. Parent:

   

   ALA214362

   (3aS,4S,8bS)-6,7-dichloro-4-methyl-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: 242.15

Molecular Weight (Monoisotopic): 241.0425

AlogP: 3.41

#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: 10.95

CX LogP: 3.18

CX LogD: 0.11

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: 0.53

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