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

ID: ALA3924565

Chembl Id: CHEMBL3924565

PubChem CID: 134141354

Max Phase: Preclinical

Molecular Formula: C20H23Cl2NO

Molecular Weight: 327.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1

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

Standard InChI Key:  FPDLYMXLPOEFDP-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: 4.75

#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: 8.66

CX LogP: 4.76

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.20

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