| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154628
Max Phase: Preclinical
Molecular Formula: C19H22O4S
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCc2cccc(SC)c(=O)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H22O4S/c1-21-16-11-14(12-17(22-2)19(16)23-3)9-8-13-6-5-7-18(24-4)15(20)10-13/h5-7,10-12H,8-9H2,1-4H3
Standard InChI Key: YLIMZGOQUAVNLQ-UHFFFAOYSA-N
Associated Targets(non-human)
Tubulin beta chain 424 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: 346.45 | Molecular Weight (Monoisotopic): 346.1239 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 0.14 |
References
| 1. Andres C, Bernardo J, Yan Q, Hastie S, Macdonald T. (1993) Combretatroponeshybrids of combretastatin and colchicine. Synthesis and biochemical evaluation, 3 (4): [10.1016/S0960-894X(01)81230-0] |
Source
Source(1):