ID: ALA3609294

Max Phase: Preclinical

Molecular Formula: C16H12O5

Molecular Weight: 284.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1

Standard InChI:  InChI=1S/C16H12O5/c1-20-11-6-7-12-13(8-11)21-16(15(19)14(12)18)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3

Standard InChI Key:  UAESYLAPUNIHOF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 284.27

Molecular Weight (Monoisotopic): 284.0685

AlogP: 2.88

#Rotatable Bonds: 2

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.44

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: 0.81

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