8-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-pyrido[2,3-h]pyrrolo[1,2-a]quinoxaline

ID: ALA52867

Chembl Id: CHEMBL52867

PubChem CID: 11797241

Max Phase: Preclinical

Molecular Formula: C26H23N5O2

Molecular Weight: 437.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1

Standard InChI:  InChI=1S/C26H23N5O2/c1-3-19-20(27-9-1)6-7-21-25(19)31-10-2-4-22(31)26(28-21)30-13-11-29(12-14-30)16-18-5-8-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2

Standard InChI Key:  YVTHPCKJOKJJHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA52867

   12-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

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: 437.50

Molecular Weight (Monoisotopic): 437.1852

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 3.85

CX LogD: 3.69

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.20

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