| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA152554
Max Phase: Preclinical
Molecular Formula: C28H27NO6S
Molecular Weight: 505.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(OC(=O)c2ccccc2)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
Standard InChI: InChI=1S/C28H27NO6S/c1-16(30)29-21-12-10-18-14-23(35-28(32)17-8-6-5-7-9-17)26(33-2)27(34-3)25(18)19-11-13-24(36-4)22(31)15-20(19)21/h5-9,11,13-15,21H,10,12H2,1-4H3,(H,29,30)/t21-/m0/s1
Standard InChI Key: UCTSFNAECYNWHZ-NRFANRHFSA-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: 505.59 | Molecular Weight (Monoisotopic): 505.1559 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: 0.45 |
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):