6-(4-Phenyl-piperazin-1-yl)-pyrido[3,2-e]pyrrolo[1,2-a]pyrazine

ID: ALA51225

Chembl Id: CHEMBL51225

PubChem CID: 10853821

Max Phase: Preclinical

Molecular Formula: C20H19N5

Molecular Weight: 329.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1

Standard InChI:  InChI=1S/C20H19N5/c1-2-6-16(7-3-1)23-12-14-24(15-13-23)20-18-9-5-11-25(18)19-17(22-20)8-4-10-21-19/h1-11H,12-15H2

Standard InChI Key:  OYGFMRULGQRDBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA51225

   7-(4-Phenylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

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: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 3.21

#Rotatable Bonds: 2

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: 3.18

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.58

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