ID: ALA5189353
Chembl Id: CHEMBL5189353
PubChem CID: 168281620
Max Phase: Preclinical
Molecular Formula: C15H13N3O3
Molecular Weight: 283.29
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
Standard InChI: InChI=1S/C15H13N3O3/c1-9(2)21-13-4-3-10(5-11(13)6-16)14-17-7-12(8-18-14)15(19)20/h3-5,7-9H,1-2H3,(H,19,20)
Standard InChI Key: MWTQXEAIRBISCL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 283.29 | Molecular Weight (Monoisotopic): 283.0957 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.10 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.84 | CX Basic pKa: 1.02 | CX LogP: 2.39 | CX LogD: -0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.31 |
| 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] |
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