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

ID: ALA3247294

Chembl Id: CHEMBL3247294

PubChem CID: 12440716

Max Phase: Preclinical

Molecular Formula: C19H19N3

Molecular Weight: 289.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=Nc3ccccc3N=C(N3CCCC3)C2)cc1

Standard InChI:  InChI=1S/C19H19N3/c1-2-8-15(9-3-1)18-14-19(22-12-6-7-13-22)21-17-11-5-4-10-16(17)20-18/h1-5,8-11H,6-7,12-14H2

Standard InChI Key:  FYFBACQSPBWPHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247294

   2-phenyl-4-pyrrolidin-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: 289.38

Molecular Weight (Monoisotopic): 289.1579

AlogP: 4.34

#Rotatable Bonds: 1

Polar Surface Area: 27.96

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.52

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