ID: ALA4872469
Chembl Id: CHEMBL4872469
PubChem CID: 156770110
Max Phase: Preclinical
Molecular Formula: C11H11N3O2
Molecular Weight: 217.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)c1ccnc(-c2cc[nH]n2)c1
Standard InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)8-3-5-12-10(7-8)9-4-6-13-14-9/h3-7H,2H2,1H3,(H,13,14)
Standard InChI Key: RYRIZYZFHBOKAT-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: Unknown | 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: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 1.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.99 | CX Basic pKa: 1.66 | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -1.27 |
| 1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R.. (2021) Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study., 44 [PMID:33991627] [10.1016/j.bmcl.2021.128109] |
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