ID: ALA2251345
Chembl Id: CHEMBL2251345
PubChem CID: 16127029
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C18H17N3O3S/c1-23-17(22)16(21-24-2)13-8-4-3-7-12(13)11-25-18-19-14-9-5-6-10-15(14)20-18/h3-10H,11H2,1-2H3,(H,19,20)/b21-16+
Standard InChI Key: XBXOSKNVPBEDFQ-LTGZKZEYSA-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: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 3.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.44 | CX Basic pKa: 4.22 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.00 |
| 1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF.. (2007) Design, synthesis, and fungicidal activities of new strobilurin derivatives., 55 (8): [PMID:17371044] [10.1021/jf0632987] |
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