ID: ALA3104267

Max Phase: Preclinical

Molecular Formula: C18H14O4

Molecular Weight: 294.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)c2cc(O)c3ccccc3c2O)cc1

Standard InChI:  InChI=1S/C18H14O4/c1-22-12-8-6-11(7-9-12)17(20)15-10-16(19)13-4-2-3-5-14(13)18(15)21/h2-10,19,21H,1H3

Standard InChI Key:  YHLAGMZBXXXSDF-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: 294.31

Molecular Weight (Monoisotopic): 294.0892

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.27

CX Basic pKa:

CX LogP: 4.31

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: 0.11

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