ID: ALA2271292
Chembl Id: CHEMBL2271292
PubChem CID: 76326928
Max Phase: Preclinical
Molecular Formula: C13H10ClF3N4O
Molecular Weight: 330.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(N(C=O)Cc2ccc(Cl)cc2)nc(C(F)(F)F)n1
Standard InChI: InChI=1S/C13H10ClF3N4O/c1-8-18-11(13(15,16)17)20-12(19-8)21(7-22)6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3
Standard InChI Key: GDILJKGSBANGRH-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 330.70 | Molecular Weight (Monoisotopic): 330.0495 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.18 |
| 1. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K. (2001) Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives, 26 (3): [10.1584/jpestics.26.257] |
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