4-(4-Benzyl-piperazin-1-yl)-8-chloro-pyrrolo[1,2-a]quinoxaline

ID: ALA432897

Chembl Id: CHEMBL432897

PubChem CID: 10619583

Max Phase: Preclinical

Molecular Formula: C22H21ClN4

Molecular Weight: 376.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1

Standard InChI:  InChI=1S/C22H21ClN4/c23-18-8-9-19-21(15-18)27-10-4-7-20(27)22(24-19)26-13-11-25(12-14-26)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2

Standard InChI Key:  YMQVTFAERCACRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA432897

   4-(4-Benzylpiperazin-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline

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: 376.89

Molecular Weight (Monoisotopic): 376.1455

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 23.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 4.67

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.70

References

1. Prunier H, Rault S, Lancelot JC, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Misslin R, Guardiola-Lemaitre B, Hamon M..  (1997)  Novel and selective partial agonists of 5-HT3 receptors. 2. Synthesis and biological evaluation of piperazinopyridopyrrolopyrazines, piperazinopyrroloquinoxalines, and piperazinopyridopyrroloquinoxalines.,  40  (12): [PMID:9191957] [10.1021/jm960501o]

Source

Source(1):

• Scientific Literature