ID: ALA4861672
Chembl Id: CHEMBL4861672
PubChem CID: 164615883
Max Phase: Preclinical
Molecular Formula: C10H10N4O
Molecular Weight: 202.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cn1ccc(-c2cc(C(N)=O)ccn2)n1
Standard InChI: InChI=1S/C10H10N4O/c1-14-5-3-8(13-14)9-6-7(10(11)15)2-4-12-9/h2-6H,1H3,(H2,11,15)
Standard InChI Key: VZPYZVGEIMLMGX-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: 202.22 | Molecular Weight (Monoisotopic): 202.0855 | AlogP: 0.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.81 | CX Basic pKa: 1.22 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.77 | Np Likeness Score: -1.80 |
| 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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