ID: ALA2251346
Chembl Id: CHEMBL2251346
PubChem CID: 16127030
Max Phase: Preclinical
Molecular Formula: C18H16N2O3S2
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2s1
Standard InChI: InChI=1S/C18H16N2O3S2/c1-22-17(21)16(20-23-2)13-8-4-3-7-12(13)11-24-18-19-14-9-5-6-10-15(14)25-18/h3-10H,11H2,1-2H3/b20-16+
Standard InChI Key: ZQPSIBHSYMCHKS-CAPFRKAQSA-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: 372.47 | Molecular Weight (Monoisotopic): 372.0602 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.08 | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: -1.21 |
| 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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