5-Piperazin-1-yl-pyrrolo[1,2-a]thieno[3,2-e]pyrazine

ID: ALA301765

Chembl Id: CHEMBL301765

PubChem CID: 15226949

Max Phase: Preclinical

Molecular Formula: C13H14N4S

Molecular Weight: 258.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc2c(N3CCNCC3)nc3ccsc3n2c1

Standard InChI:  InChI=1S/C13H14N4S/c1-2-11-12(16-7-4-14-5-8-16)15-10-3-9-18-13(10)17(11)6-1/h1-3,6,9,14H,4-5,7-8H2

Standard InChI Key:  XYOILXJZQNPSEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA301765

   8-Piperazin-1-yl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

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: 258.35

Molecular Weight (Monoisotopic): 258.0939

AlogP: 1.96

#Rotatable Bonds: 1

Polar Surface Area: 32.57

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.74

CX LogP: 2.10

CX LogD: 0.74

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -1.73

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]

2. Rault S, Lancelot JC, Prunier H, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Guardiola-Lemaitre B, Hamon M..  (1996)  Novel selective and partial agonists of 5-HT3 receptors. Part 1. Synthesis and biological evaluation of piperazinopyrrolothienopyrazines.,  39  (10): [PMID:8642566] [10.1021/jm950543x]

Source

Source(1):

• Scientific Literature