7-Methoxy-4-[4-(4-pyrazol-1-yl-butyl)-piperazin-1-yl]-pyrrolo[1,2-a]quinoxaline

ID: ALA415933

Chembl Id: CHEMBL415933

PubChem CID: 44296810

Max Phase: Preclinical

Molecular Formula: C23H28N6O

Molecular Weight: 404.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12

Standard InChI:  InChI=1S/C23H28N6O/c1-30-19-7-8-21-20(18-19)25-23(22-6-4-13-29(21)22)27-16-14-26(15-17-27)10-2-3-11-28-12-5-9-24-28/h4-9,12-13,18H,2-3,10-11,14-17H2,1H3

Standard InChI Key:  NOIZELMBLJHYSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA415933

   7-Methoxy-4-[4-(4-pyrazol-1-ylbutyl)piperazin-1-yl]pyrrolo[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: 404.52

Molecular Weight (Monoisotopic): 404.2325

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 50.83

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.12

CX LogP: 3.00

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.97

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