ID: ALA2287025
Chembl Id: CHEMBL2287025
PubChem CID: 76309202
Max Phase: Preclinical
Molecular Formula: C15H10ClF4N3O
Molecular Weight: 359.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C15H10ClF4N3O/c1-2-23-13-7-9(3-4-12(13)21-22-23)24-14-10(16)5-8(6-11(14)17)15(18,19)20/h3-7H,2H2,1H3
Standard InChI Key: WHNJJVLINOATLC-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: 359.71 | Molecular Weight (Monoisotopic): 359.0449 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.94 |
| 1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
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