| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5170850
Max Phase: Preclinical
Molecular Formula: C20H14F3N3O3
Molecular Weight: 401.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(Cc3noc(-c4cccc(C(F)(F)F)c4)n3)on2)cc1
Standard InChI: InChI=1S/C20H14F3N3O3/c1-27-15-7-5-12(6-8-15)17-10-16(28-25-17)11-18-24-19(29-26-18)13-3-2-4-14(9-13)20(21,22)23/h2-10H,11H2,1H3
Standard InChI Key: SKRZQTDJKOPHAH-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 401.34 | Molecular Weight (Monoisotopic): 401.0987 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.07 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.62 |
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):