| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566749
Max Phase: Preclinical
Molecular Formula: C13H13FN4O4
Molecular Weight: 308.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C13H13FN4O4/c1-15-10-9(12(20)18(22)13(21)17-10)11(19)16-6-7-2-4-8(14)5-3-7/h2-5,15,22H,6H2,1H3,(H,16,19)(H,17,21)
Standard InChI Key: LWPSCCFYFDSPEC-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 |
|---|
Human immunodeficiency virus type 1 integrase 9041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 308.27 | Molecular Weight (Monoisotopic): 308.0921 | AlogP: -0.12 | #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: -0.06 | CX LogD: -1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.00 |
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):