ID: ALA153243

Max Phase: Preclinical

Molecular Formula: C18H22O6

Molecular Weight: 334.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1CO

Standard InChI:  InChI=1S/C18H22O6/c1-20-15-6-5-14(9-13(15)10-19)24-11-12-7-16(21-2)18(23-4)17(8-12)22-3/h5-9,19H,10-11H2,1-4H3

Standard InChI Key:  LUCQOHOTQAOSBV-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: 334.37

Molecular Weight (Monoisotopic): 334.1416

AlogP: 2.79

#Rotatable Bonds: 8

Polar Surface Area: 66.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: 0.05

References

1. Lawrence NJ, Rennison D, Woo M, McGown AT, Hadfield JA..  (2001)  Antimitotic and cell growth inhibitory properties of combretastatin A-4-like ethers.,  11  (1): [PMID:11140732] [10.1016/s0960-894x(00)00596-5]

2. 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]

Source

Source(1):

• Scientific Literature