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

ID: ALA3247299

Chembl Id: CHEMBL3247299

PubChem CID: 12440721

Max Phase: Preclinical

Molecular Formula: C33H31N3

Molecular Weight: 469.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=Nc3ccccc3N=C(N3CCC(C(c4ccccc4)c4ccccc4)CC3)C2)cc1

Standard InChI:  InChI=1S/C33H31N3/c1-4-12-25(13-5-1)31-24-32(35-30-19-11-10-18-29(30)34-31)36-22-20-28(21-23-36)33(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-19,28,33H,20-24H2

Standard InChI Key:  NBGTVLIYXJQAPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247299

   4-(4-benzhydrylpiperidin-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: 469.63

Molecular Weight (Monoisotopic): 469.2518

AlogP: 7.79

#Rotatable Bonds: 4

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: 7.60

CX LogD: 7.60

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.25

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