ID: ALA1535124

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O4S2

Molecular Weight: 487.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C22H18ClN3O4S2/c23-13-1-4-15(5-2-13)26-21(28)20-16(7-10-31-20)25-22(26)32-12-19(27)24-14-3-6-17-18(11-14)30-9-8-29-17/h1-6,11H,7-10,12H2,(H,24,27)

Standard InChI Key:  KTRQRVSUCRCSIM-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: 487.99

Molecular Weight (Monoisotopic): 487.0427

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -2.30

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays