ID: ALA1736894

Max Phase: Preclinical

Molecular Formula: C18H18N6O3S2

Molecular Weight: 430.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1

Standard InChI:  InChI=1S/C18H18N6O3S2/c19-29(26,27)15-3-1-2-13(10-15)21-16(25)11-28-18-23-22-17(24(18)14-4-5-14)12-6-8-20-9-7-12/h1-3,6-10,14H,4-5,11H2,(H,21,25)(H2,19,26,27)

Standard InChI Key:  QEPYOKSJCBJNGB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 430.52

Molecular Weight (Monoisotopic): 430.0882

AlogP: 2.05

#Rotatable Bonds: 7

Polar Surface Area: 132.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.08

CX Basic pKa: 3.80

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -2.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays