5-(4-Phenylethylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine

ID: ALA2022272

Chembl Id: CHEMBL2022272

PubChem CID: 56964794

Max Phase: Preclinical

Molecular Formula: C24H23ClN4O

Molecular Weight: 418.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)N=C(N1CCN(CCc3ccccc3)CC1)c1cccnc1O2

Standard InChI:  InChI=1S/C24H23ClN4O/c25-19-8-9-22-21(17-19)27-23(20-7-4-11-26-24(20)30-22)29-15-13-28(14-16-29)12-10-18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2

Standard InChI Key:  KMWUPPLGFWGMEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2022272

   8-Chloro-5-[4-(2-phenylethyl)piperazin-1-yl]pyrido[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: 418.93

Molecular Weight (Monoisotopic): 418.1560

AlogP: 4.78

#Rotatable Bonds: 3

Polar Surface Area: 40.96

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.49

CX LogP: 4.85

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -0.99

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