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ID: ALA2228786
Max Phase: Preclinical
Molecular Formula: C20H15Cl2F3O5
Molecular Weight: 463.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C(\C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
Standard InChI: InChI=1S/C20H15Cl2F3O5/c1-3-28-18(26)8-11(2)29-19(27)14-10-13(5-6-15(14)21)30-17-7-4-12(9-16(17)22)20(23,24)25/h4-10H,3H2,1-2H3/b11-8+
Standard InChI Key: JIPPBHMEFVZDKX-DHZHZOJOSA-N
Associated Targets(non-human)
Abutilon theophrasti 831 Activities
Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 463.24 | Molecular Weight (Monoisotopic): 462.0249 | AlogP: 6.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.78 |
References
| 1. Yu H, Yang H, Cui D, Lv L, Li B.. (2011) Synthesis and herbicidal activity of diphenyl ether derivatives containing unsaturated carboxylates., 59 (21): [PMID:21958315] [10.1021/jf2039444] |
Source
Source(1):