5-(Piperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine

ID: ALA2022269

Chembl Id: CHEMBL2022269

PubChem CID: 56964693

Max Phase: Preclinical

Molecular Formula: C16H15ClN4O

Molecular Weight: 314.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)N=C(N1CCNCC1)c1cccnc1O2

Standard InChI:  InChI=1S/C16H15ClN4O/c17-11-3-4-14-13(10-11)20-15(21-8-6-18-7-9-21)12-2-1-5-19-16(12)22-14/h1-5,10,18H,6-9H2

Standard InChI Key:  ZCSQZBVTVLZRJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2022269

   8-Chloro-5-piperazin-1-ylpyrido[2,3-b][1,5]benzoxazepine

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: 314.78

Molecular Weight (Monoisotopic): 314.0934

AlogP: 2.82

#Rotatable Bonds: ┄

Polar Surface Area: 49.75

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: 2.45

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.82

References

1. Liégeois JF, Deville M, Dilly S, Lamy C, Mangin F, Résimont M, Tarazi FI..  (2012)  New pyridobenzoxazepine derivatives derived from 5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine (JL13): chemical synthesis and pharmacological evaluation.,  55  (4): [PMID:22268448] [10.1021/jm2013419]

Source

Source(1):

• Scientific Literature