| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202331
Max Phase: Preclinical
Molecular Formula: C17H17N5O2
Molecular Weight: 323.36
Associated Items:
Representations
Canonical SMILES: CC(C)CCOc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
Standard InChI: InChI=1S/C17H17N5O2/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13-16(20-15)21-22-17(13)23/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,20,21,22,23)
Standard InChI Key: QULVRWGNRWFLOG-UHFFFAOYSA-N
Associated Targets(Human)
Xanthine dehydrogenase 1038 Activities
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 |
|---|
Properties
| Molecular Weight: 323.36 | Molecular Weight (Monoisotopic): 323.1382 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 3.71 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.12 |
References
| 1. Zhao J, Mao Q, Lin F, Zhang B, Sun M, Zhang T, Wang S.. (2022) Intramolecular hydrogen bond interruption and scaffold hopping of TMC-5 led to 2-(4-alkoxy-3-cyanophenyl)pyrimidine-4/5-carboxylic acids and 6-(4-alkoxy-3-cyanophenyl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-ones as potent pyrimidine-based xanthine oxidase inhibitors., 229 [PMID:34992040] [10.1016/j.ejmech.2021.114086] |
Source
Source(1):