ID: ALA2391135

Max Phase: Preclinical

Molecular Formula: C17H12O4

Molecular Weight: 280.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C17H12O4/c1-20-11-6-8-12(9-7-11)21-16-10-15(18)17(19)14-5-3-2-4-13(14)16/h2-10H,1H3

Standard InChI Key:  BNKIIBMIIHNZAX-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: 280.28

Molecular Weight (Monoisotopic): 280.0736

AlogP: 2.88

#Rotatable Bonds: 3

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: 0.48

References

1. Tseng CH, Cheng CM, Tzeng CC, Peng SI, Yang CL, Chen YL..  (2013)  Synthesis and anti-inflammatory evaluations of β-lapachone derivatives.,  21  (2): [PMID:23232148] [10.1016/j.bmc.2012.10.047]

2. Hatfield MJ, Chen J, Fratt EM, Chi L, Bollinger JC, Binder RJ, Bowling J, Hyatt JL, Scarborough J, Jeffries C, Potter PM..  (2017)  Selective Inhibitors of Human Liver Carboxylesterase Based on a β-Lapachone Scaffold: Novel Reagents for Reaction Profiling.,  60  (4): [PMID:28112927] [10.1021/acs.jmedchem.6b01849]

Source

Source(1):

• Scientific Literature