| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192739
Max Phase: Preclinical
Molecular Formula: C21H26O5
Molecular Weight: 358.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=C\c2ccc(OC)c(O)c2)cc(OCC)c1OCC
Standard InChI: InChI=1S/C21H26O5/c1-5-24-19-13-16(14-20(25-6-2)21(19)26-7-3)9-8-15-10-11-18(23-4)17(22)12-15/h8-14,22H,5-7H2,1-4H3/b9-8-
Standard InChI Key: ZYTHTIHLBPZGHG-HJWRWDBZSA-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: 358.43 | Molecular Weight (Monoisotopic): 358.1780 | AlogP: 4.77 | #Rotatable Bonds: 9 |
| 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: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 0.21 |
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):