| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4649334
Max Phase: Preclinical
Molecular Formula: C17H15BrN2O2
Molecular Weight: 359.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cncn2-c2ccc(Br)cc2)c(OC)c1
Standard InChI: InChI=1S/C17H15BrN2O2/c1-21-14-7-8-15(17(9-14)22-2)16-10-19-11-20(16)13-5-3-12(18)4-6-13/h3-11H,1-2H3
Standard InChI Key: VBGJXRGLSOBJBC-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 |
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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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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 |
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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: 359.22 | Molecular Weight (Monoisotopic): 358.0317 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| 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: 5.58 | CX LogP: 3.76 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.79 |
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):