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ID: ALA153439
Max Phase: Preclinical
Molecular Formula: C20H21NO5S
Molecular Weight: 387.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2
Standard InChI: InChI=1S/C20H21NO5S/c1-25-19-16(24)8-11-4-6-14(21-10-22)13-9-15(23)17(27-3)7-5-12(13)18(11)20(19)26-2/h5,7-10,14,24H,4,6H2,1-3H3,(H,21,22)/t14-/m0/s1
Standard InChI Key: SAZPMYMWVSJZGB-AWEZNQCLSA-N
Associated Targets(non-human)
Tubulin beta chain 424 Activities
L1210 27553 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 387.46 | Molecular Weight (Monoisotopic): 387.1140 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.94 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: 1.25 |
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):