| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA194709
Max Phase: Preclinical
Molecular Formula: C19H22O5
Molecular Weight: 330.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C19H22O5/c1-12(14-6-7-16(21-2)15(20)11-14)8-13-9-17(22-3)19(24-5)18(10-13)23-4/h6-11,20H,1-5H3/b12-8+
Standard InChI Key: SHVSIJQTBJWBAO-XYOKQWHBSA-N
Associated Targets(Human)
Tubulin beta-1 chain 182 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.38 | Molecular Weight (Monoisotopic): 330.1467 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: 0.38 |
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] |
Source
Source(1):