| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA195572
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C20H24O5/c1-6-14(9-13-7-8-17(22-2)16(21)10-13)15-11-18(23-3)20(25-5)19(12-15)24-4/h7-12,21H,6H2,1-5H3/b14-9-
Standard InChI Key: PLSALUSSHGAGQA-ZROIWOOFSA-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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| 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: 9.84 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 0.44 |
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):