| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860023
Max Phase: Preclinical
Molecular Formula: C10H9N3O2
Molecular Weight: 203.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2cc(C(=O)O)ccn2)n1
Standard InChI: InChI=1S/C10H9N3O2/c1-13-5-3-8(12-13)9-6-7(10(14)15)2-4-11-9/h2-6H,1H3,(H,14,15)
Standard InChI Key: DXFSROLQGDEPQW-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: 203.20 | Molecular Weight (Monoisotopic): 203.0695 | AlogP: 1.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.20 | CX LogP: 1.26 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -1.34 |
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):