ID: ALA3104270

Max Phase: Preclinical

Molecular Formula: C17H12O3

Molecular Weight: 264.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)c1cc(O)c2ccccc2c1O

Standard InChI:  InChI=1S/C17H12O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-10,18,20H

Standard InChI Key:  QGOOAEUHQGFESJ-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: 264.28

Molecular Weight (Monoisotopic): 264.0786

AlogP: 3.48

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.27

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.20

References

1. Pedroza DA, De Leon F, Varela-Ramirez A, Lema C, Aguilera RJ, Mito S..  (2014)  The cytotoxic effect of 2-acylated-1,4-naphthohydroquinones on leukemia/lymphoma cells.,  22  (2): [PMID:24368029] [10.1016/j.bmc.2013.12.007]

Source

Source(1):

• Scientific Literature