ID: ALA4875702
Chembl Id: CHEMBL4875702
PubChem CID: 164627951
Max Phase: Preclinical
Molecular Formula: C11H10N6
Molecular Weight: 226.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cn1ccc(-c2cc(-c3cnn[nH]3)ccn2)n1
Standard InChI: InChI=1S/C11H10N6/c1-17-5-3-9(15-17)10-6-8(2-4-12-10)11-7-13-16-14-11/h2-7H,1H3,(H,13,14,16)
Standard InChI Key: KYJGQSCCZDVEBI-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: 226.24 | Molecular Weight (Monoisotopic): 226.0967 | AlogP: 1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.27 | CX Basic pKa: 1.38 | CX LogP: 1.09 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -1.75 |
| 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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