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

ID: ALA298649

Chembl Id: CHEMBL298649

PubChem CID: 10714509

Max Phase: Preclinical

Molecular Formula: C22H22FN5

Molecular Weight: 375.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12

Standard InChI:  InChI=1S/C22H22FN5/c1-16-8-9-24-22-20(16)25-21(19-3-2-10-28(19)22)27-13-11-26(12-14-27)15-17-4-6-18(23)7-5-17/h2-10H,11-15H2,1H3

Standard InChI Key:  AOIREBHOLIZUIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA298649

   7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-10-methyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-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: 375.45

Molecular Weight (Monoisotopic): 375.1859

AlogP: 3.65

#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: 7.09

CX LogP: 3.88

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.66

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