ID: ALA1727436

Max Phase: Preclinical

Molecular Formula: C20H24ClN5O4S2

Molecular Weight: 498.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C20H24ClN5O4S2/c1-31-11-6-15(22-17(27)13-4-2-3-5-14(13)21)18(28)24-25-19(29)16-12-32-20(23-16)26-7-9-30-10-8-26/h2-5,12,15H,6-11H2,1H3,(H,22,27)(H,24,28)(H,25,29)

Standard InChI Key:  GEEANLATWMUBGZ-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: 498.03

Molecular Weight (Monoisotopic): 497.0958

AlogP: 1.95

#Rotatable Bonds: 8

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.62

CX Basic pKa:

CX LogP: 2.43

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -2.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays