6-Piperazin-1-yl-pyrido[3,2-e]pyrrolo[1,2-a]pyrazine

ID: ALA53490

Chembl Id: CHEMBL53490

PubChem CID: 10753377

Max Phase: Preclinical

Molecular Formula: C14H15N5

Molecular Weight: 253.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc2c(c1)nc(N1CCNCC1)c1cccn12

Standard InChI:  InChI=1S/C14H15N5/c1-3-11-13(16-5-1)19-8-2-4-12(19)14(17-11)18-9-6-15-7-10-18/h1-5,8,15H,6-7,9-10H2

Standard InChI Key:  BBZRRZHQHYRCIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA53490

   7-Piperazin-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: 253.31

Molecular Weight (Monoisotopic): 253.1327

AlogP: 1.29

#Rotatable Bonds: 1

Polar Surface Area: 45.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.75

CX LogP: 1.11

CX LogD: -0.25

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.56

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