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

ID: ALA3247286

Chembl Id: CHEMBL3247286

PubChem CID: 12440705

Max Phase: Preclinical

Molecular Formula: C27H27N3O

Molecular Weight: 409.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1

Standard InChI:  InChI=1S/C27H27N3O/c1-31-23-13-11-20(12-14-23)21-15-17-30(18-16-21)27-19-26(22-7-3-2-4-8-22)28-24-9-5-6-10-25(24)29-27/h2-14,21H,15-19H2,1H3

Standard InChI Key:  GTIULBPESBAJNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247286

   4-[4-(4-methoxyphenyl)piperidin-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: 409.53

Molecular Weight (Monoisotopic): 409.2154

AlogP: 6.13

#Rotatable Bonds: 3

Polar Surface Area: 37.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.43

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