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ID: ALA2287024
Max Phase: Preclinical
Molecular Formula: C13H6ClF4N3O
Molecular Weight: 331.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cc(C(F)(F)F)cc(Cl)c1Oc1ccc2nn[nH]c2c1
Standard InChI: InChI=1S/C13H6ClF4N3O/c14-8-3-6(13(16,17)18)4-9(15)12(8)22-7-1-2-10-11(5-7)20-21-19-10/h1-5H,(H,19,20,21)
Standard InChI Key: SOGDIHKXJIGUII-UHFFFAOYSA-N
Associated Targets(non-human)
Digitaria sanguinalis 1594 Activities
Echinochloa crus-galli 3685 Activities
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Setaria viridis 435 Activities
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Ipomoea purpurea 35 Activities
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Abutilon theophrasti 831 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: 331.66 | Molecular Weight (Monoisotopic): 331.0136 | AlogP: 4.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.41 | CX Basic pKa: 0.75 | CX LogP: 4.43 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.59 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):