4-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-7-methoxy-pyrrolo[1,2-a]quinoxaline

ID: ALA53662

Chembl Id: CHEMBL53662

PubChem CID: 10452995

Max Phase: Preclinical

Molecular Formula: C23H23FN4O

Molecular Weight: 390.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12

Standard InChI:  InChI=1S/C23H23FN4O/c1-29-19-8-9-21-20(15-19)25-23(22-3-2-10-28(21)22)27-13-11-26(12-14-27)16-17-4-6-18(24)7-5-17/h2-10,15H,11-14,16H2,1H3

Standard InChI Key:  ACSDLURGGYXLSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA53662

   4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-7-methoxypyrrolo[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: 390.46

Molecular Weight (Monoisotopic): 390.1856

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 33.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 4.06

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.69

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