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

ID: ALA211818

Chembl Id: CHEMBL211818

PubChem CID: 44414116

Max Phase: Preclinical

Molecular Formula: C14H18ClNO

Molecular Weight: 251.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21

Standard InChI:  InChI=1S/C14H18ClNO/c1-3-17-14-5-10-9(4-13(14)15)8(2)11-6-16-7-12(10)11/h4-5,8,11-12,16H,3,6-7H2,1-2H3/t8-,11-,12+/m0/s1

Standard InChI Key:  HLNCOTOWVOPTNR-KPXOXKRLSA-N

Alternative Forms

1. Parent:

   

   ALA211818

   (3aS,4R,8bS)-6-chloro-7-ethoxy-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: 251.76

Molecular Weight (Monoisotopic): 251.1077

AlogP: 3.16

#Rotatable Bonds: 2

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.97

CX LogP: 2.77

CX LogD: -0.30

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: 0.17

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