| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793749
Max Phase: Preclinical
Molecular Formula: C15H17N5O2
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/Nc1nccc(N2CCOCC2)n1
Standard InChI: InChI=1S/C15H17N5O2/c21-13-4-2-1-3-12(13)11-17-19-15-16-6-5-14(18-15)20-7-9-22-10-8-20/h1-6,11,21H,7-10H2,(H,16,18,19)/b17-11+
Standard InChI Key: SVKZQSREMMCUMP-GZTJUZNOSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 299.33 | Molecular Weight (Monoisotopic): 299.1382 | AlogP: 1.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 4.97 | CX LogP: 2.74 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
References
| 1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY.. (2016) Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis., 26 (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048] |
Source
Source(1):