ID: ALA2251335
Chembl Id: CHEMBL2251335
PubChem CID: 16126939
Max Phase: Preclinical
Molecular Formula: C19H17NO3S2
Molecular Weight: 371.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2s1
Standard InChI: InChI=1S/C19H17NO3S2/c1-22-11-15(18(21)23-2)14-8-4-3-7-13(14)12-24-19-20-16-9-5-6-10-17(16)25-19/h3-11H,12H2,1-2H3/b15-11+
Standard InChI Key: NCEIEWKQCZHKNX-RVDMUPIBSA-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: 371.48 | Molecular Weight (Monoisotopic): 371.0650 | AlogP: 4.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.07 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.27 | Np Likeness Score: -0.99 |
| 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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