ID: ALA3608774

Max Phase: Preclinical

Molecular Formula: C18H16O6

Molecular Weight: 328.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1

Standard InChI:  InChI=1S/C18H16O6/c1-21-11-5-6-12-14(9-11)24-17(18(23-3)16(12)20)10-4-7-13(19)15(8-10)22-2/h4-9,19H,1-3H3

Standard InChI Key:  IWTORDMFPIOXBT-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: 328.32

Molecular Weight (Monoisotopic): 328.0947

AlogP: 3.19

#Rotatable Bonds: 4

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 0.77

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