| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA195840
Max Phase: Preclinical
Molecular Formula: C19H20O6
Molecular Weight: 344.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1O
Standard InChI: InChI=1S/C19H20O6/c1-22-16-9-6-12(11-15(16)21)5-8-14(20)13-7-10-17(23-2)19(25-4)18(13)24-3/h5-11,21H,1-4H3/b8-5+
Standard InChI Key: YCHQRKYXGAHYHC-VMPITWQZSA-N
Associated Targets(Human)
Tubulin beta-1 chain 182 Activities
K562 73714 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 344.36 | Molecular Weight (Monoisotopic): 344.1260 | AlogP: 3.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 0.53 |
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):