ID: ALA2289407
Chembl Id: CHEMBL2289407
PubChem CID: 76327501
Max Phase: Preclinical
Molecular Formula: C15H18N2O4S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)N(C)OC)cc1OC
Standard InChI: InChI=1S/C15H18N2O4S/c1-9-16-13(14(22-9)15(18)17(2)21-5)10-6-7-11(19-3)12(8-10)20-4/h6-8H,1-5H3
Standard InChI Key: FVCJCZSTWVSIQE-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: 322.39 | Molecular Weight (Monoisotopic): 322.0987 | AlogP: 2.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.28 |
| 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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