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

ID: ALA50456

Chembl Id: CHEMBL50456

PubChem CID: 10645335

Max Phase: Preclinical

Molecular Formula: C21H19Cl2N5

Molecular Weight: 412.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1

Standard InChI:  InChI=1S/C21H19Cl2N5/c22-16-6-5-15(17(23)13-16)14-26-9-11-27(12-10-26)21-19-4-2-8-28(19)20-18(25-21)3-1-7-24-20/h1-8,13H,9-12,14H2

Standard InChI Key:  CKJCINZQXPNLOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA50456

   7-[4-[(2,4-Dichlorophenyl)methyl]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: 412.32

Molecular Weight (Monoisotopic): 411.1018

AlogP: 4.51

#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: 6.19

CX LogP: 4.43

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

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