SID17385936

ID: ALA1486125

Chembl Id: CHEMBL1486125

PubChem CID: 4878685

Max Phase: Preclinical

Molecular Formula: C25H25N5O3S

Molecular Weight: 475.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C25H25N5O3S/c1-33-20-13-11-19(12-14-20)29-15-17-30(18-16-29)25-24(26-22-9-5-6-10-23(22)27-25)28-34(31,32)21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,26,28)

Standard InChI Key:  PROGPZHETJREQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1486125

   N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]benzenesulfonamide

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: 475.57

Molecular Weight (Monoisotopic): 475.1678

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.10

CX Basic pKa: 3.73

CX LogP: 4.66

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays