ID: ALA194925

Max Phase: Preclinical

Molecular Formula: C20H20F2O6

Molecular Weight: 394.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/C(=C\c1cc(F)c(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C20H20F2O6/c1-24-15(8-11-6-13(21)19(27-4)14(22)7-11)18(23)12-9-16(25-2)20(28-5)17(10-12)26-3/h6-10H,1-5H3/b15-8-

Standard InChI Key:  NLLPNEJVBYJALY-NVNXTCNLSA-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: 394.37

Molecular Weight (Monoisotopic): 394.1228

AlogP: 3.87

#Rotatable Bonds: 8

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 0.06

References

1. Ducki S, Mackenzie G, Lawrence NJ, Snyder JP..  (2005)  Quantitative structure-activity relationship (5D-QSAR) study of combretastatin-like analogues as inhibitors of tubulin assembly.,  48  (2): [PMID:15658859] [10.1021/jm049444m]

2. Ducki S, Rennison D, Woo M, Kendall A, Chabert JF, McGown AT, Lawrence NJ..  (2009)  Combretastatin-like chalcones as inhibitors of microtubule polymerization. Part 1: synthesis and biological evaluation of antivascular activity.,  17  (22): [PMID:19837593] [10.1016/j.bmc.2009.09.039]

Source

Source(1):

• Scientific Literature