ID: ALA2272008
Chembl Id: CHEMBL2272008
PubChem CID: 76334247
Max Phase: Preclinical
Molecular Formula: C8H9Cl3NO3PS
Molecular Weight: 336.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
Standard InChI: InChI=1S/C8H9Cl3NO3PS/c1-3-14-16(17,13-2)15-8-6(10)4-5(9)7(11)12-8/h4H,3H2,1-2H3
Standard InChI Key: JVPFGGFTJGNSEM-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: 336.56 | Molecular Weight (Monoisotopic): 334.9106 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: -0.33 |
| 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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