ID: ALA2289465
Chembl Id: CHEMBL2289465
PubChem CID: 76316596
Max Phase: Preclinical
Molecular Formula: C17H17F3NO6P
Molecular Weight: 419.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1ccccn1
Standard InChI: InChI=1S/C17H17F3NO6P/c1-24-28(23,25-2)16(14-8-3-4-9-21-14)27-15(22)11-26-13-7-5-6-12(10-13)17(18,19)20/h3-10,16H,11H2,1-2H3
Standard InChI Key: GDQIEMYYSPUKAM-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 |
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| Molecular Weight: 419.29 | Molecular Weight (Monoisotopic): 419.0746 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.22 |
| 1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X.. (2013) α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds., 61 (10): [PMID:23398199] [10.1021/jf305153h] |
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