| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867706
Max Phase: Preclinical
Molecular Formula: C15H17N3O2
Molecular Weight: 271.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2cc(C(=O)OC3CCCC3)ccn2)n1
Standard InChI: InChI=1S/C15H17N3O2/c1-18-9-7-13(17-18)14-10-11(6-8-16-14)15(19)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3
Standard InChI Key: LQBCUBDIBKVCSW-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: 271.32 | Molecular Weight (Monoisotopic): 271.1321 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| 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: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.87 |
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):