ID: ALA4640269

Max Phase: Preclinical

Molecular Formula: C17H13BrN2O3

Molecular Weight: 373.21

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C17H13BrN2O3/c18-12-7-5-11(6-8-12)9-20-10-14(17(22)19-23)16(21)13-3-1-2-4-15(13)20/h1-8,10,23H,9H2,(H,19,22)

Standard InChI Key:  HOORSUXNFLOVBO-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: 373.21

Molecular Weight (Monoisotopic): 372.0110

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.93

CX Basic pKa: 0.27

CX LogP: 3.06

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -1.10

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