| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846318
Max Phase: Preclinical
Molecular Formula: C14H17N3O2
Molecular Weight: 259.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)c1ccnc(-c2ccn(C)n2)c1
Standard InChI: InChI=1S/C14H17N3O2/c1-10(2)9-19-14(18)11-4-6-15-13(8-11)12-5-7-17(3)16-12/h4-8,10H,9H2,1-3H3
Standard InChI Key: GGCUNYUAPLTALD-UHFFFAOYSA-N
Associated Targets(Human)
JMJD6 Tchem Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (51 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 259.31 | Molecular Weight (Monoisotopic): 259.1321 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.21 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -1.30 |
References
| 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] |
Source
Source(1):