5-(4-Methoxy-phenyl)-2-methyl-3-phenethyl-2,5-dihydro-1H-benzo[e][1,3]diazepine hydrochloride

ID: ALA1203131

Chembl Id: CHEMBL1203131

PubChem CID: 49860681

Max Phase: Preclinical

Molecular Formula: C25H27ClN2O

Molecular Weight: 370.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2N=C(CCc3ccccc3)N(C)Cc3ccccc32)cc1.Cl

Standard InChI:  InChI=1S/C25H26N2O.ClH/c1-27-18-21-10-6-7-11-23(21)25(20-13-15-22(28-2)16-14-20)26-24(27)17-12-19-8-4-3-5-9-19;/h3-11,13-16,25H,12,17-18H2,1-2H3;1H

Standard InChI Key:  JHSGGDHNPMDPOH-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: 370.50

Molecular Weight (Monoisotopic): 370.2045

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 24.83

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 5.18

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.19

References

1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD..  (1993)  4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents.,  36  (22): [PMID:8230126] [10.1021/jm00074a017]

Source

Source(1):

• Scientific Literature