ID: ALA4635967

Max Phase: Preclinical

Molecular Formula: C18H16N2O6S

Molecular Weight: 388.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)NC(=O)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C18H16N2O6S/c1-27(25,26)19-18(24)15-10-20(9-11-6-12(21)8-13(22)7-11)16-5-3-2-4-14(16)17(15)23/h2-8,10,21-22H,9H2,1H3,(H,19,24)

Standard InChI Key:  HQENLQZBIDPIME-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 388.40

Molecular Weight (Monoisotopic): 388.0729

AlogP: 1.15

#Rotatable Bonds: 4

Polar Surface Area: 125.70

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa: 0.04

CX LogP: 1.17

CX LogD: 0.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.63

References

1. Han Z, Zhu J, Zhang Y, Zhang Y, Zhang H, Qi G, Zhu C, Hao X..  (2020)  Novel quinolin-4(1H)-one derivatives as multi-effective aldose reductase inhibitors for treatment of diabetic complications: Synthesis, biological evaluation, and molecular modeling studies.,  30  (9): [PMID:32192796] [10.1016/j.bmcl.2020.127101]

Source

Source(1):

• Scientific Literature