| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4282737
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O3
Molecular Weight: 365.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Oc2c1c1ccccc1n2C
Standard InChI: InChI=1S/C17H14F3N3O3/c1-3-25-15(24)16(17(18,19)20)10(8-21)13(22)26-14-12(16)9-6-4-5-7-11(9)23(14)2/h4-7H,3,22H2,1-2H3
Standard InChI Key: DHRIVAPPNSTJCE-UHFFFAOYSA-N
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
Simian immunodeficiency virus 338 Activities
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Human immunodeficiency virus 1 70413 Activities
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T cell 6 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 365.31 | Molecular Weight (Monoisotopic): 365.0987 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.35 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.53 |
References
| 1. Yang Q, Ding Y, Feng F, Pan E, Fan X, Ma X, Chen L, Zhao J, Sun C.. (2017) Structure-optimized dihydropyranoindole derivative GIBH-LRA002 potentially reactivated viral latency in primary CD4+ T lymphocytes of chronic HIV-1 patients., 8 (9): [PMID:30108890] [10.1039/C7MD00327G] |
Source
Source(1):