ID: ALA1578559

Max Phase: Preclinical

Molecular Formula: C18H22N6OS2

Molecular Weight: 402.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2

Standard InChI:  InChI=1S/C18H22N6OS2/c19-10-14-13-8-4-5-9-15(13)27-17(14)20-16(25)11-26-18-21-22-23-24(18)12-6-2-1-3-7-12/h12H,1-9,11H2,(H,20,25)

Standard InChI Key:  CZJIVVMBHYSOMK-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: 402.55

Molecular Weight (Monoisotopic): 402.1297

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 96.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -3.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays