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ID: ALA2287029
Max Phase: Preclinical
Molecular Formula: C16H11ClF4N4O3
Molecular Weight: 418.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)ON)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C16H11ClF4N4O3/c1-7(15(26)28-22)25-13-6-9(2-3-12(13)23-24-25)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,22H2,1H3
Standard InChI Key: JHOCVWLTLCLLAC-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: 418.73 | Molecular Weight (Monoisotopic): 418.0456 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.08 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.43 |
References
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
Source
Source(1):