| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3125980
Max Phase: Preclinical
Molecular Formula: C16H11F2N3O3
Molecular Weight: 331.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2n(O)c1=O
Standard InChI: InChI=1S/C16H11F2N3O3/c17-12-4-3-9(6-13(12)18)8-20-15(22)11-7-10-2-1-5-19-14(10)21(24)16(11)23/h1-7,24H,8H2,(H,20,22)
Standard InChI Key: MGMJKJHYVGBQKH-UHFFFAOYSA-N
Associated Targets(Human)
HOS (906 Activities)
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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pol Human immunodeficiency virus type 1 integrase (9041 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.28 | Molecular Weight (Monoisotopic): 331.0768 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 0.93 | CX LogP: 1.62 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.78 |
References
| 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
Source(1):