| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648419
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O2
Molecular Weight: 343.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-n2cncc2-c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C16H11BrN2O2/c17-12-2-4-13(5-3-12)19-9-18-8-14(19)11-1-6-15-16(7-11)21-10-20-15/h1-9H,10H2
Standard InChI Key: YZAGFPYOZKVLNI-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: 343.18 | Molecular Weight (Monoisotopic): 342.0004 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.78 | CX LogP: 3.70 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -0.80 |
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):