ID: ALA3359034
Chembl Id: CHEMBL3359034
PubChem CID: 118723231
Max Phase: Preclinical
Molecular Formula: C15H11F3N2O
Molecular Weight: 292.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)Oc1cccc(Cn2cnc3ccccc32)c1
Standard InChI: InChI=1S/C15H11F3N2O/c16-15(17,18)21-12-5-3-4-11(8-12)9-20-10-19-13-6-1-2-7-14(13)20/h1-8,10H,9H2
Standard InChI Key: IYKXFQBYXIOVSQ-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: 292.26 | Molecular Weight (Monoisotopic): 292.0823 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.30 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.69 |
| 1. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
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