ID: ALA2272007
Chembl Id: CHEMBL2272007
PubChem CID: 20789977
Max Phase: Preclinical
Molecular Formula: C11H13N2O3PS
Molecular Weight: 284.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=S)(OC)O/N=C(\C#N)c1ccccc1
Standard InChI: InChI=1S/C11H13N2O3PS/c1-3-15-17(18,14-2)16-13-11(9-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-11+
Standard InChI Key: UGJQFZPUBQFMHR-ACCUITESSA-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: 284.28 | Molecular Weight (Monoisotopic): 284.0384 | AlogP: 2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.35 |
| 1. Sun D, Yang C, Ming W, Sun L, Zhang L, Zhang Q, Chai Y. (2011) Preparation and activity study of new organophosphate insecticide candidates, 36 (1): [10.1584/jpestics.G10-60] |
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