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

ID: ALA3247300

Chembl Id: CHEMBL3247300

PubChem CID: 12440722

Max Phase: Preclinical

Molecular Formula: C25H30N4

Molecular Weight: 386.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=Nc3ccccc3N=C(N3CCC(N4CCCCC4)CC3)C2)cc1

Standard InChI:  InChI=1S/C25H30N4/c1-3-9-20(10-4-1)24-19-25(27-23-12-6-5-11-22(23)26-24)29-17-13-21(14-18-29)28-15-7-2-8-16-28/h1,3-6,9-12,21H,2,7-8,13-19H2

Standard InChI Key:  FRMJUIOFKKESGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247300

   2-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)-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: 386.54

Molecular Weight (Monoisotopic): 386.2470

AlogP: 5.19

#Rotatable Bonds: 2

Polar Surface Area: 31.20

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.81

CX LogP: 4.34

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.58

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