ID: ALA4208450

Max Phase: Preclinical

Molecular Formula: C27H18N2O5S

Molecular Weight: 482.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C27H18N2O5S/c30-26-23-8-4-3-7-22(23)24(16-25(26)28-20-12-9-18(10-13-20)27(31)32)29-35(33,34)21-14-11-17-5-1-2-6-19(17)15-21/h1-16,28H,(H,31,32)/b29-24-

Standard InChI Key:  BOUGCFLCXZGDOC-OLFWJLLRSA-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: 482.52

Molecular Weight (Monoisotopic): 482.0936

AlogP: 4.91

#Rotatable Bonds: 5

Polar Surface Area: 112.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 4.22

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.71

References

1. Dou X, Jiang L, Wang Y, Jin H, Liu Z, Zhang L..  (2018)  Discovery of new GSK-3β inhibitors through structure-based virtual screening.,  28  (2): [PMID:29208522] [10.1016/j.bmcl.2017.11.036]

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(1):

• Scientific Literature