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ID: ALA2228784
Max Phase: Preclinical
Molecular Formula: C20H15ClF3NO7
Molecular Weight: 473.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(=C\C(=O)OC)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C20H15ClF3NO7/c1-3-12(10-18(26)30-2)32-19(27)14-9-13(5-6-16(14)25(28)29)31-17-7-4-11(8-15(17)21)20(22,23)24/h4-10H,3H2,1-2H3/b12-10+
Standard InChI Key: XEGSMMJTRPUUDQ-ZRDIBKRKSA-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: 473.79 | Molecular Weight (Monoisotopic): 473.0489 | AlogP: 5.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: -0.81 |
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):