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

ID: ALA3247291

Chembl Id: CHEMBL3247291

Cas Number: 67259-65-8

PubChem CID: 12440712

Max Phase: Preclinical

Molecular Formula: C27H25N3

Molecular Weight: 391.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1

Standard InChI:  InChI=1S/C27H25N3/c1-20-11-13-21(14-12-20)22-15-17-30(18-16-22)27-19-26(23-7-3-2-4-8-23)28-24-9-5-6-10-25(24)29-27/h2-15H,16-19H2,1H3

Standard InChI Key:  YEFFCSIRXQLTAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247291

   2-[3,6-Dihydro-4-(4-methylphenyl)-1(2H)-pyridinyl]-4-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: 391.52

Molecular Weight (Monoisotopic): 391.2048

AlogP: 6.34

#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: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.45

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