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ID: ALA2287026
Max Phase: Preclinical
Molecular Formula: C16H8ClF4N3O
Molecular Weight: 369.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C16H8ClF4N3O/c1-2-5-24-14-8-10(3-4-13(14)22-23-24)25-15-11(17)6-9(7-12(15)18)16(19,20)21/h1,3-4,6-8H,5H2
Standard InChI Key: AGICBTLERDVQCT-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: 369.71 | Molecular Weight (Monoisotopic): 369.0292 | AlogP: 4.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -1.89 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):