(R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride hemihydrate

ID: ALA3527027

Chembl Id: CHEMBL3527027

Cas Number: 856681-05-5

PubChem CID: 11658859

Max Phase: Preclinical

Molecular Formula: C11H17Cl2NO

Molecular Weight: 195.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CNCCc2ccc(Cl)cc21.Cl.O

Standard InChI:  InChI=1S/C11H14ClN.ClH.H2O/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;/h2-3,6,8,13H,4-5,7H2,1H3;1H;1H2/t8-;;/m0../s1

Standard InChI Key:  NBENLXSMFWRJRU-JZGIKJSDSA-N

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: 195.69

Molecular Weight (Monoisotopic): 195.0815

AlogP: 2.59

#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: 10.12

CX LogP: 2.83

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: -0.33

References

1. Sadeque AJ, Usmani KA, Palamar S, Cerny MA, Chen WG..  (2012)  Identification of human UDP-glucuronosyltransferases involved in N-carbamoyl glucuronidation of lorcaserin.,  40  (4): [PMID:22259019] [10.1124/dmd.111.043448]

Source

Source(1):

• Scientific Literature