| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3342990
Max Phase: Preclinical
Molecular Formula: C23H16FN3O4
Molecular Weight: 417.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cc(F)cc2c1
Standard InChI: InChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29)
Standard InChI Key: CZZSYVLCOGCXLL-UHFFFAOYSA-N
Associated Targets(Human)
MT2 2907 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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Human immunodeficiency virus type 1 reverse transcriptase 18245 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: 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: 417.40 | Molecular Weight (Monoisotopic): 417.1125 | AlogP: 3.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.76 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.20 |
References
| 1. Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Bollini M, Anderson KS, Jorgensen WL.. (2014) Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers., 5 (11): [PMID:25408842] [10.1021/ml5003713] |
| 2. Jorgensen WL.. (2016) Computer-aided discovery of anti-HIV agents., 24 (20): [PMID:27485603] [10.1016/j.bmc.2016.07.039] |
| 3. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D.. (2022) Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs., 233 [PMID:35276425] [10.1016/j.ejmech.2022.114217] |
Source
Source(1):