| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192540
Max Phase: Preclinical
Molecular Formula: C18H20O
Molecular Weight: 252.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1
Standard InChI: InChI=1S/C18H20O/c1-13-11-17(12-14(2)15(13)3)6-5-16-7-9-18(19-4)10-8-16/h5-12H,1-4H3/b6-5-
Standard InChI Key: SXBHAAVNYFTFJG-WAYWQWQTSA-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: 252.36 | Molecular Weight (Monoisotopic): 252.1514 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.04 |
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):