| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5169577
Max Phase: Preclinical
Molecular Formula: C19H12F3N3O2
Molecular Weight: 371.32
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(-c2nc(Cc3cc(-c4ccccc4)no3)no2)c1
Standard InChI: InChI=1S/C19H12F3N3O2/c20-19(21,22)14-8-4-7-13(9-14)18-23-17(25-27-18)11-15-10-16(24-26-15)12-5-2-1-3-6-12/h1-10H,11H2
Standard InChI Key: YSSVEWFWRWSKDE-UHFFFAOYSA-N
Associated Targets(Human)
TZM 838 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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 371.32 | Molecular Weight (Monoisotopic): 371.0882 | AlogP: 5.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.71 |
References
| 1. Kumar Kushwaha P, Saurabh Srivastava K, Kumari N, Kumar R, Mitra D, Sharon A.. (2022) Synthesis and anti-HIV activity of a new isoxazole containing disubstituted 1,2,4-oxadiazoles analogs., 56 [PMID:35026631] [10.1016/j.bmc.2022.116612] |
Source
Source(1):