ID: ALA5200699
Chembl Id: CHEMBL5200699
PubChem CID: 168291336
Max Phase: Preclinical
Molecular Formula: C20H16N4O4
Molecular Weight: 376.37
Associated Items:
Canonical SMILES: COc1ccc(-c2c(C(=O)Nc3ccc(O)cc3)c(N)[nH]c(=O)c2C#N)cc1
Standard InChI: InChI=1S/C20H16N4O4/c1-28-14-8-2-11(3-9-14)16-15(10-21)19(26)24-18(22)17(16)20(27)23-12-4-6-13(25)7-5-12/h2-9,25H,1H3,(H,23,27)(H3,22,24,26)
Standard InChI Key: XIAPXRXOKLTTDJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 376.37 | Molecular Weight (Monoisotopic): 376.1172 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.84 | CX Basic pKa: 2.07 | CX LogP: 1.25 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.80 |
| 1. Sangwan S, Yadav N, Kumar R, Chauhan S, Dhanda V, Walia P, Duhan A.. (2022) A score years' update in the synthesis and biological evaluation of medicinally important 2-pyridones., 232 [PMID:35219150] [10.1016/j.ejmech.2022.114199] |
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