| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA152800
Max Phase: Preclinical
Molecular Formula: C25H29NO7S
Molecular Weight: 487.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2
Standard InChI: InChI=1S/C25H29NO7S/c1-5-6-11-32-25(29)33-20-12-15-7-9-18(26-14-27)17-13-19(28)21(34-4)10-8-16(17)22(15)24(31-3)23(20)30-2/h8,10,12-14,18H,5-7,9,11H2,1-4H3,(H,26,27)/t18-/m0/s1
Standard InChI Key: FHROLVKJTGAQLL-SFHVURJKSA-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: 487.57 | Molecular Weight (Monoisotopic): 487.1665 | AlogP: 4.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: 0.74 |
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):