ID: ALA184683
Chembl Id: CHEMBL184683
PubChem CID: 10006337
Max Phase: Preclinical
Molecular Formula: C29H48N2O3S
Molecular Weight: 504.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CN1C(=O)C[S+]([O-])C1c1ccccc1
Standard InChI: InChI=1S/C29H48N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-27(32)24-31-28(33)25-35(34)29(31)26-21-18-17-19-22-26/h17-19,21-22,29H,2-16,20,23-25H2,1H3,(H,30,32)
Standard InChI Key: VDJRMDWHBSYFCO-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 504.78 | Molecular Weight (Monoisotopic): 504.3386 | AlogP: 6.65 | #Rotatable Bonds: 20 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.56 | CX Basic pKa: ┄ | CX LogP: 6.72 | CX LogD: 6.69 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.16 | Np Likeness Score: -0.37 |
| 1. Gududuru V, Hurh E, Dalton JT, Miller DD.. (2004) Synthesis and antiproliferative activity of 2-aryl-4-oxo-thiazolidin-3-yl-amides for prostate cancer., 14 (21): [PMID:15454213] [10.1016/j.bmcl.2004.08.029] |
| 2. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A.. (2020) Thiazole-containing compounds as therapeutic targets for cancer therapy., 188 [PMID:31926469] [10.1016/j.ejmech.2019.112016] |
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