ID: ALA2271288
Chembl Id: CHEMBL2271288
PubChem CID: 76334184
Max Phase: Preclinical
Molecular Formula: C14H13F3N4O
Molecular Weight: 310.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1
Standard InChI: InChI=1S/C14H13F3N4O/c1-9-18-12(14(15,16)17)20-13(19-9)21(10(2)22)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
Standard InChI Key: KMCQFUADQJMPFK-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 310.28 | Molecular Weight (Monoisotopic): 310.1041 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| 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: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.49 |
| 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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