ID: ALA150590

Max Phase: Preclinical

Molecular Formula: C19H22O7

Molecular Weight: 362.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1OCC=O

Standard InChI:  InChI=1S/C19H22O7/c1-21-15-6-5-13(9-16(15)25-8-7-20)12-26-14-10-17(22-2)19(24-4)18(11-14)23-3/h5-7,9-11H,8,12H2,1-4H3

Standard InChI Key:  LKTCMCIKWZVRAT-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: 362.38

Molecular Weight (Monoisotopic): 362.1366

AlogP: 2.88

#Rotatable Bonds: 10

Polar Surface Area: 72.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: 0.13

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