ID: ALA4102425

Max Phase: Preclinical

Molecular Formula: C15H12O3

Molecular Weight: 240.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O

Standard InChI:  InChI=1S/C15H12O3/c1-7-4-10-11(5-8(7)2)15-12(9(3)6-18-15)14(17)13(10)16/h4-6H,1-3H3

Standard InChI Key:  VCBCAXHKNPCVCB-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: 240.26

Molecular Weight (Monoisotopic): 240.0786

AlogP: 3.25

#Rotatable Bonds: 0

Polar Surface Area: 47.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 1.20

References

1. Bian J, Li X, Wang N, Wu X, You Q, Zhang X..  (2017)  Discovery of quinone-directed antitumor agents selectively bioactivated by NQO1 over CPR with improved safety profile.,  129  [PMID:28214631] [10.1016/j.ejmech.2017.02.004]

2. Zhang X, Bian J, Li X, Wu X, Dong Y, You Q..  (2017)  2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer.,  138  [PMID:28710963] [10.1016/j.ejmech.2017.06.028]

3. Gong Q, Yu Q, Wang N, Hu J, Wang P, Yang F, Li T, You Q, Li X, Zhang X..  (2021)  Application of cation-π interactions in enzyme-substrate binding: Design, synthesis, biological evaluation, and molecular dynamics insights of novel hydrophilic substrates for NQO1.,  221  [PMID:33984806] [10.1016/j.ejmech.2021.113515]

Source

Source(1):

• Scientific Literature