| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA155335
Max Phase: Preclinical
Molecular Formula: C20H23NO4S
Molecular Weight: 373.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Standard InChI: InChI=1S/C20H23NO4S/c1-21-14-7-5-11-9-16(23)19(24-2)20(25-3)18(11)12-6-8-17(26-4)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1
Standard InChI Key: FSGYHFBUGSRVTA-AWEZNQCLSA-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: 373.47 | Molecular Weight (Monoisotopic): 373.1348 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.79 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: 10.24 | CX LogP: 2.28 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 1.21 |
References
| 1. Muzaffar A, Brossi A, Lin CM, Hamel E.. (1990) Antitubulin effects of derivatives of 3-demethylthiocolchicine, methylthio ethers of natural colchicinoids, and thioketones derived from thiocolchicine. Comparison with colchicinoids., 33 (2): [PMID:2299625] [10.1021/jm00164a015] |
Source
Source(1):