ID: ALA2289237
Chembl Id: CHEMBL2289237
PubChem CID: 23693876
Max Phase: Preclinical
Molecular Formula: C13H16Cl2NaO6P
Molecular Weight: 371.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC.[Na+]
Standard InChI: InChI=1S/C13H17Cl2O6P.Na/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1
Standard InChI Key: DPVZEXAQEVLMEP-UHFFFAOYSA-M
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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: 371.15 | Molecular Weight (Monoisotopic): 370.0140 | AlogP: 3.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.43 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.66 |
| 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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