| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646161
Max Phase: Preclinical
Molecular Formula: C13H15FN2
Molecular Weight: 218.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1cncc1-c1ccc(F)cc1
Standard InChI: InChI=1S/C13H15FN2/c1-2-3-8-16-10-15-9-13(16)11-4-6-12(14)7-5-11/h4-7,9-10H,2-3,8H2,1H3
Standard InChI Key: JUAQVOUOQOVVJI-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 218.27 | Molecular Weight (Monoisotopic): 218.1219 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 3.11 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.35 |
References
| 1. Rashamuse TJ, Harrison AT, Mosebi S, van Vuuren S, Coyanis EM, Bode ML.. (2020) Design, synthesis and biological evaluation of imidazole and oxazole fragments as HIV-1 integrase-LEDGF/p75 disruptors and inhibitors of microbial pathogens., 28 (1): [PMID:31753802] [10.1016/j.bmc.2019.115210] |
Source
Source(1):