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ID: ALA4560700
Max Phase: Preclinical
Molecular Formula: C14H15FN4O4
Molecular Weight: 322.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C14H15FN4O4/c1-2-16-11-10(13(21)19(23)14(22)18-11)12(20)17-7-8-3-5-9(15)6-4-8/h3-6,16,23H,2,7H2,1H3,(H,17,20)(H,18,22)
Standard InChI Key: NZVLXDCDEXMPNK-UHFFFAOYSA-N
Associated Targets(Human)
CEM-SS 2428 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 integrase 9041 Activities
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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: Unknown | 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: 322.30 | Molecular Weight (Monoisotopic): 322.1077 | AlogP: 0.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.22 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.37 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: -1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.08 |
References
| 1. Wu B, Tang J, Wilson DJ, Huber AD, Casey MC, Ji J, Kankanala J, Xie J, Sarafianos SG, Wang Z.. (2016) 3-Hydroxypyrimidine-2,4-dione-5-N-benzylcarboxamides Potently Inhibit HIV-1 Integrase and RNase H., 59 (13): [PMID:27283261] [10.1021/acs.jmedchem.6b00040] |
Source
Source(1):