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

ID: ALA209915

Chembl Id: CHEMBL209915

PubChem CID: 44414117

Max Phase: Preclinical

Molecular Formula: C12H14ClNO

Molecular Weight: 223.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1c2cc(Cl)c(O)cc2[C@H]2CNC[C@H]21

Standard InChI:  InChI=1S/C12H14ClNO/c1-6-7-2-11(13)12(15)3-8(7)10-5-14-4-9(6)10/h2-3,6,9-10,14-15H,4-5H2,1H3/t6-,9-,10+/m0/s1

Standard InChI Key:  AYYKXTHVUZRSNH-JMOVZRAMSA-N

Alternative Forms

1. Parent:

   

   ALA209915

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

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: 223.70

Molecular Weight (Monoisotopic): 223.0764

AlogP: 2.47

#Rotatable Bonds: ┄

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.10

CX Basic pKa: 11.11

CX LogP: 1.12

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.99

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