ID: ALA2289417
Chembl Id: CHEMBL2289417
PubChem CID: 76334755
Max Phase: Preclinical
Molecular Formula: C17H21NO4S
Molecular Weight: 335.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)OCC(C)C)cc1OC
Standard InChI: InChI=1S/C17H21NO4S/c1-10(2)9-22-17(19)16-15(18-11(3)23-16)12-6-7-13(20-4)14(8-12)21-5/h6-8,10H,9H2,1-5H3
Standard InChI Key: IGJLTRONHYSXKL-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: 335.43 | Molecular Weight (Monoisotopic): 335.1191 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.45 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.05 |
| 1. Liu CL, Li L, Li ZM.. (2004) Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives., 12 (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050] |
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