8-(4-Benzyl-piperazin-1-yl)-pyrido[2,3-h]pyrrolo[1,2-a]quinoxaline

ID: ALA50740

Chembl Id: CHEMBL50740

PubChem CID: 10834414

Max Phase: Preclinical

Molecular Formula: C25H23N5

Molecular Weight: 393.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1

Standard InChI:  InChI=1S/C25H23N5/c1-2-6-19(7-3-1)18-28-14-16-29(17-15-28)25-23-9-5-13-30(23)24-20-8-4-12-26-21(20)10-11-22(24)27-25/h1-13H,14-18H2

Standard InChI Key:  VQMVUGKLGFORBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA50740

   12-(4-Benzylpiperazin-1-yl)-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

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: 393.49

Molecular Weight (Monoisotopic): 393.1953

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 36.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.81

CX LogP: 4.23

CX LogD: 3.67

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.35

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