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

ID: ALA53195

Chembl Id: CHEMBL53195

PubChem CID: 10553922

Max Phase: Preclinical

Molecular Formula: C32H35N7

Molecular Weight: 517.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1

Standard InChI:  InChI=1S/C32H35N7/c1-3-8-26(9-4-1)24-35-16-20-37(21-17-35)30-14-13-28-31(34-30)39-15-7-12-29(39)32(33-28)38-22-18-36(19-23-38)25-27-10-5-2-6-11-27/h1-15H,16-25H2

Standard InChI Key:  DEMZYMHKNNMIGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA53195

   7,12-Bis(4-benzylpiperazin-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: 517.68

Molecular Weight (Monoisotopic): 517.2954

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 43.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 5.49

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.23

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