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

ID: ALA3247289

Chembl Id: CHEMBL3247289

PubChem CID: 12440710

Max Phase: Preclinical

Molecular Formula: C26H22ClN3

Molecular Weight: 411.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C2=CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1

Standard InChI:  InChI=1S/C26H22ClN3/c27-22-12-10-19(11-13-22)20-14-16-30(17-15-20)26-18-25(21-6-2-1-3-7-21)28-23-8-4-5-9-24(23)29-26/h1-14H,15-18H2

Standard InChI Key:  ZYOAIUNEEJGKAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247289

   4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenyl-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: 411.94

Molecular Weight (Monoisotopic): 411.1502

AlogP: 6.68

#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: 6.23

CX LogD: 6.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.54

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