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

ID: ALA300725

Chembl Id: CHEMBL300725

PubChem CID: 10667071

Max Phase: Preclinical

Molecular Formula: C22H23N5O

Molecular Weight: 373.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1

Standard InChI:  InChI=1S/C22H23N5O/c1-28-20-10-9-18-21(24-20)27-11-5-8-19(27)22(23-18)26-14-12-25(13-15-26)16-17-6-3-2-4-7-17/h2-11H,12-16H2,1H3

Standard InChI Key:  SXXANLLRNHHDSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA300725

   7-(4-Benzylpiperazin-1-yl)-12-methoxy-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: 373.46

Molecular Weight (Monoisotopic): 373.1903

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 45.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.80

CX LogP: 3.66

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.65

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