ID: ALA3214236

Max Phase: Preclinical

Molecular Formula: C24H21N3O5S2

Molecular Weight: 495.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1

Standard InChI:  InChI=1S/C24H21N3O5S2/c1-32-19-12-8-9-17(15-19)25-22(28)16-21-23(29)27(18-10-4-2-5-11-18)24(33-21)26-34(30,31)20-13-6-3-7-14-20/h2-15,21H,16H2,1H3,(H,25,28)/b26-24-

Standard InChI Key:  GEMODPPJYICMKM-LCUIJRPUSA-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: 495.58

Molecular Weight (Monoisotopic): 495.0923

AlogP: 3.92

#Rotatable Bonds: 7

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays