ID: ALA5197742

Max Phase: Preclinical

Molecular Formula: C15H17N3O4S

Molecular Weight: 335.39

Representations

Canonical SMILES:  CC(=O)c1c[nH]c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1

Standard InChI:  InChI=1S/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)

Standard InChI Key:  JWCFTUVQGAKKDZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 335.39

Molecular Weight (Monoisotopic): 335.0940

AlogP: 0.94

#Rotatable Bonds: 6

Polar Surface Area: 122.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.03

CX Basic pKa:

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.42

References

1. He S, Liu Y, Chu X, Li Q, Lyu W, Liu Y, Xing S, Feng F, Liu W, Guo Q, Zhao L, Sun H..  (2022)  Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance.,  13  (8.0): [PMID:35978698] [10.1021/acsmedchemlett.2c00175]

Source

Source(1):

• Scientific Literature