| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA153454
Max Phase: Preclinical
Molecular Formula: C19H21NO4S
Molecular Weight: 359.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
Standard InChI: InChI=1S/C19H21NO4S/c1-23-18-15(22)8-10-4-6-13(20)12-9-14(21)16(25-3)7-5-11(12)17(10)19(18)24-2/h5,7-9,13,22H,4,6,20H2,1-3H3/t13-/m0/s1
Standard InChI Key: YSTRXCPUTQBTQG-ZDUSSCGKSA-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: 359.45 | Molecular Weight (Monoisotopic): 359.1191 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.78 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.34 | CX Basic pKa: 10.16 | CX LogP: 1.93 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 1.31 |
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):