1-(4-Chlorophenyl)-4-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)butan-1-one hydrochloride

ID: ALA3952251

Chembl Id: CHEMBL3952251

PubChem CID: 134144303

Max Phase: Preclinical

Molecular Formula: C20H23Cl2NO

Molecular Weight: 327.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CCCN1CCc2ccccc2CC1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H22ClNO.ClH/c21-19-9-7-18(8-10-19)20(23)6-3-13-22-14-11-16-4-1-2-5-17(16)12-15-22;/h1-2,4-5,7-10H,3,6,11-15H2;1H

Standard InChI Key:  AXTBQCFVPFLABZ-UHFFFAOYSA-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: 327.86

Molecular Weight (Monoisotopic): 327.1390

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.87

CX LogP: 4.61

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.95

References

1. Ofori E, Zhu XY, Etukala JR, Bricker BA, Ablordeppey SY..  (2016)  Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors.,  24  (22): [PMID:27717652] [10.1016/j.bmc.2016.09.019]

Source

Source(1):

• Scientific Literature