ID: ALA170608
Chembl Id: CHEMBL170608
PubChem CID: 44380852
Max Phase: Preclinical
Molecular Formula: C10H5F3IN3O2
Molecular Weight: 383.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cnn(-c2ccc(I)c(C(F)(F)F)c2)c(=O)[nH]1
Standard InChI: InChI=1S/C10H5F3IN3O2/c11-10(12,13)6-3-5(1-2-7(6)14)17-9(19)16-8(18)4-15-17/h1-4H,(H,16,18,19)
Standard InChI Key: LPUCBDPYKCDDNT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 383.07 | Molecular Weight (Monoisotopic): 382.9379 | AlogP: 1.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.33 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.61 |
| 1. Cooper CB, McFarland JW, Blair KT, Fontaine EH, Jones CS, Muzzi ML. (1994) Synthesis of 1,2,4-triazine-(2H,4H)-3,5,-dione anticoccidial agents via palladium-catalyzed cross-coupling reactions, 4 (6): [10.1016/S0960-894X(01)80858-1] |
Source(1):
