4-Pyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6-yl-piperazine-1-carboxylic acid ethyl ester

ID: ALA52007

Chembl Id: CHEMBL52007

PubChem CID: 10663820

Max Phase: Preclinical

Molecular Formula: C17H19N5O2

Molecular Weight: 325.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1

Standard InChI:  InChI=1S/C17H19N5O2/c1-2-24-17(23)21-11-9-20(10-12-21)16-14-6-4-8-22(14)15-13(19-16)5-3-7-18-15/h3-8H,2,9-12H2,1H3

Standard InChI Key:  URLYEVZCOFLWKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA52007

   Ethyl 4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazine-1-carboxylate

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: 325.37

Molecular Weight (Monoisotopic): 325.1539

AlogP: 2.16

#Rotatable Bonds: 2

Polar Surface Area: 62.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.28

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.79

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