ID: ALA3608776

Max Phase: Preclinical

Molecular Formula: C17H14O5

Molecular Weight: 298.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2oc3ccccc3c(=O)c2OC)ccc1O

Standard InChI:  InChI=1S/C17H14O5/c1-20-14-9-10(7-8-12(14)18)16-17(21-2)15(19)11-5-3-4-6-13(11)22-16/h3-9,18H,1-2H3

Standard InChI Key:  GPYRDWYQBQPQRL-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: 298.29

Molecular Weight (Monoisotopic): 298.0841

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa:

CX LogP: 2.37

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.79

References

1. Venkateswararao E, Son MJ, Sharma N, Manickam M, Boggu P, Kim YH, Woo SH, Jung SH..  (2015)  Exploration of Pharmacophore in Chrysosplenol C as Activator in Ventricular Myocyte Contraction.,  6  (7): [PMID:26191362] [10.1021/acsmedchemlett.5b00043]

2. Estévez-Sarmiento F, Said M, Brouard I, León F, García C, Quintana J, Estévez F..  (2017)  3'-Hydroxy-3,4'-dimethoxyflavone blocks tubulin polymerization and is a potent apoptotic inducer in human SK-MEL-1 melanoma cells.,  25  (21): [PMID:29032930] [10.1016/j.bmc.2017.09.043]

Source

Source(1):

• Scientific Literature