4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-7-chloro-pyrrolo[1,2-a]quinoxaline

ID: ALA416662

Chembl Id: CHEMBL416662

PubChem CID: 19978059

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O2

Molecular Weight: 420.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12

Standard InChI:  InChI=1S/C23H21ClN4O2/c24-17-4-5-19-18(13-17)25-23(20-2-1-7-28(19)20)27-10-8-26(9-11-27)14-16-3-6-21-22(12-16)30-15-29-21/h1-7,12-13H,8-11,14-15H2

Standard InChI Key:  KDCOAGQKBBVYDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA416662

   4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-7-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: 420.90

Molecular Weight (Monoisotopic): 420.1353

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 42.24

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 4.30

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.54

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