ID: ALA1969108

Max Phase: Preclinical

Molecular Formula: C24H18N4O6S2

Molecular Weight: 522.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C24H18N4O6S2/c1-15-7-11-17(12-8-15)35(29,30)33-23-24(34-36(31,32)18-13-9-16(2)10-14-18)28-22-21(27-23)25-19-5-3-4-6-20(19)26-22/h3-14H,1-2H3

Standard InChI Key:  CPZKCOVBWFYTQJ-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: 522.56

Molecular Weight (Monoisotopic): 522.0668

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 138.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.52

References

1. PubChem BioAssay data set, 

2. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays