ID: ALA2289408
Chembl Id: CHEMBL2289408
PubChem CID: 76316591
Max Phase: Preclinical
Molecular Formula: C15H15N3O3S
Molecular Weight: 317.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)NCC#N)cc1OC
Standard InChI: InChI=1S/C15H15N3O3S/c1-9-18-13(14(22-9)15(19)17-7-6-16)10-4-5-11(20-2)12(8-10)21-3/h4-5,8H,7H2,1-3H3,(H,17,19)
Standard InChI Key: WXZXGEGNGFOEJS-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: 317.37 | Molecular Weight (Monoisotopic): 317.0834 | AlogP: 2.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 1.02 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.64 |
| 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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