ID: ALA3125977
Chembl Id: CHEMBL3125977
PubChem CID: 76336308
Max Phase: Preclinical
Molecular Formula: C17H12F2N2O4
Molecular Weight: 346.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc(F)c(F)c1)c1cc2cccc(O)c2n(O)c1=O
Standard InChI: InChI=1S/C17H12F2N2O4/c18-12-5-4-9(6-13(12)19)8-20-16(23)11-7-10-2-1-3-14(22)15(10)21(25)17(11)24/h1-7,22,25H,8H2,(H,20,23)
Standard InChI Key: RTZZCXRVKNMTNQ-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: 346.29 | Molecular Weight (Monoisotopic): 346.0765 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.90 | CX Basic pKa: ┄ | CX LogP: 1.94 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.22 |
| 1. Zhao XZ, Smith SJ, Métifiot M, Johnson BC, Marchand C, Pommier Y, Hughes SH, Burke TR.. (2014) Bicyclic 1-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxamide-containing HIV-1 integrase inhibitors having high antiviral potency against cells harboring raltegravir-resistant integrase mutants., 57 (4): [PMID:24471816] [10.1021/jm401902n] |
| 2. Wang Y, Gu SX, He Q, Fan R.. (2021) Advances in the development of HIV integrase strand transfer inhibitors., 225 [PMID:34425310] [10.1016/j.ejmech.2021.113787] |
Source(1):
