| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4583643
Max Phase: Preclinical
Molecular Formula: C16H20N4O4
Molecular Weight: 332.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Nc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C16H20N4O4/c1-16(2,3)19-12-11(14(22)20(24)15(23)18-12)13(21)17-9-10-7-5-4-6-8-10/h4-8,19,24H,9H2,1-3H3,(H,17,21)(H,18,23)
Standard InChI Key: GZQAEDOONRDHAQ-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
| 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: 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 |
|---|
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: 332.36 | Molecular Weight (Monoisotopic): 332.1485 | AlogP: 0.91 | #Rotatable Bonds: 4 |
| 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: 0.86 | CX LogD: -1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.82 |
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):