ID: ALA4442308
Chembl Id: CHEMBL4442308
PubChem CID: 155515265
Max Phase: Preclinical
Molecular Formula: C19H17F3N2O
Molecular Weight: 346.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc(COc2ccc(CCn3ccnc3)cc2)cc1
Standard InChI: InChI=1S/C19H17F3N2O/c20-19(21,22)17-5-1-16(2-6-17)13-25-18-7-3-15(4-8-18)9-11-24-12-10-23-14-24/h1-8,10,12,14H,9,11,13H2
Standard InChI Key: ZNFDOQSHBGFBOO-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: Unknown | 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: 346.35 | Molecular Weight (Monoisotopic): 346.1293 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| 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: 6.53 | CX LogP: 4.54 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.29 |
| 1. Salerno L, Floresta G, Ciaffaglione V, Gentile D, Margani F, Turnaturi R, Rescifina A, Pittalà V.. (2019) Progress in the development of selective heme oxygenase-1 inhibitors and their potential therapeutic application., 167 [PMID:30784878] [10.1016/j.ejmech.2019.02.027] |
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