ID: ALA4858612
Chembl Id: CHEMBL4858612
PubChem CID: 164611993
Max Phase: Preclinical
Molecular Formula: C12H14N4O
Molecular Weight: 230.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCNC(=O)c1ccnc(-c2ccn(C)n2)c1
Standard InChI: InChI=1S/C12H14N4O/c1-3-13-12(17)9-4-6-14-11(8-9)10-5-7-16(2)15-10/h4-8H,3H2,1-2H3,(H,13,17)
Standard InChI Key: XMHVRWFGWABZOQ-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: 230.27 | Molecular Weight (Monoisotopic): 230.1168 | AlogP: 1.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.22 | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -2.01 |
| 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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