2-phenyl-4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)-3H-benzo[b][1,4]diazepine

ID: ALA3247288

Chembl Id: CHEMBL3247288

PubChem CID: 12440709

Max Phase: Preclinical

Molecular Formula: C26H23N3

Molecular Weight: 377.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C(c2ccccc2)CCN(C2=Nc3ccccc3N=C(c3ccccc3)C2)C1

Standard InChI:  InChI=1S/C26H23N3/c1-3-9-20(10-4-1)21-15-17-29(18-16-21)26-19-25(22-11-5-2-6-12-22)27-23-13-7-8-14-24(23)28-26/h1-15H,16-19H2

Standard InChI Key:  HOFQMWCZYLQETE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247288

   2-phenyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-3H-1,5-benzodiazepine

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: 377.49

Molecular Weight (Monoisotopic): 377.1892

AlogP: 6.03

#Rotatable Bonds: 2

Polar Surface Area: 27.96

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.94

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -0.32

References

1. Ellefson CR, Woo CM, Miller A, Kehr JR..  (1978)  Synthesis and biological evaluation of some 2-amino-4-aryl-3H-1,5-benzodiazepine analogues of clozapine.,  21  (9): [PMID:31487] [10.1021/jm00207a020]

Source

Source(1):

• Scientific Literature