ID: ALA5197177
Chembl Id: CHEMBL5197177
PubChem CID: 156705020
Max Phase: Preclinical
Molecular Formula: C15H13N5O2
Molecular Weight: 295.30
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
Standard InChI: InChI=1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)
Standard InChI Key: LBJXVRNULAGYQQ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 295.30 | Molecular Weight (Monoisotopic): 295.1069 | AlogP: 1.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.51 | CX Basic pKa: 3.71 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.35 |
| 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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