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

ID: ALA3247298

Chembl Id: CHEMBL3247298

PubChem CID: 12440720

Max Phase: Preclinical

Molecular Formula: C27H27N3

Molecular Weight: 393.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CC2CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1

Standard InChI:  InChI=1S/C27H27N3/c1-3-9-21(10-4-1)19-22-15-17-30(18-16-22)27-20-26(23-11-5-2-6-12-23)28-24-13-7-8-14-25(24)29-27/h1-14,22H,15-20H2

Standard InChI Key:  ZNQPVDQHWWJNHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247298

   4-(4-benzylpiperidin-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: 393.53

Molecular Weight (Monoisotopic): 393.2205

AlogP: 6.20

#Rotatable Bonds: 3

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: 3.88

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.34

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