| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205761
Max Phase: Preclinical
Molecular Formula: C19H19N5O2
Molecular Weight: 349.39
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCC1CCCCC1
Standard InChI: InChI=1S/C19H19N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h6-8,10,12H,1-5,11H2,(H2,21,22,23,24,25)
Standard InChI Key: RGDYQVIELSOMJA-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: 349.39 | Molecular Weight (Monoisotopic): 349.1539 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| 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: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.15 |
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):