| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646892
Max Phase: Preclinical
Molecular Formula: C14H16N2O2
Molecular Weight: 244.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cncn2C2CC2)c(OC)c1
Standard InChI: InChI=1S/C14H16N2O2/c1-17-11-5-6-12(14(7-11)18-2)13-8-15-9-16(13)10-3-4-10/h5-10H,3-4H2,1-2H3
Standard InChI Key: CODLZGDRCBHSTR-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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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: 244.29 | Molecular Weight (Monoisotopic): 244.1212 | AlogP: 2.90 | #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: 5.98 | CX LogP: 1.80 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.35 |
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):