| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281264
Max Phase: Preclinical
Molecular Formula: C22H12F3N5O2
Molecular Weight: 435.37
Associated Items:
Representations
Canonical SMILES: N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)c(F)c3)nc3c2COC3)c(F)c1
Standard InChI: InChI=1S/C22H12F3N5O2/c23-16-8-14(4-3-13(16)9-27)28-22-29-19-11-31-10-15(19)21(30-22)32-20-17(24)6-12(2-1-5-26)7-18(20)25/h1-4,6-8H,10-11H2,(H,28,29,30)/b2-1+
Standard InChI Key: NSDJJMJTOAYQLT-OWOJBTEDSA-N
Associated Targets(Human)
MT4 (17854 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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pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
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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 |
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Properties
| Molecular Weight: 435.37 | Molecular Weight (Monoisotopic): 435.0943 | AlogP: 4.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 1.12 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.00 |
References
| 1. Sun Y, Zhou Z, Feng D, Jing L, Zhao F, Wang Z, Zhang T, Lin H, Song H, De Clercq E, Pannecouque C, Zhan P, Liu X, Kang D.. (2022) Lead Optimization and Avoidance of Metabolic-perturbing Motif Developing Novel Diarylpyrimidines as Potent HIV-1 NNRTIs., 65 (23.0): [PMID:36411036] [10.1021/acs.jmedchem.2c00576] |
Source
Source(1):