| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793361
Max Phase: Preclinical
Molecular Formula: C11H9FN4O
Molecular Weight: 232.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/Nc1ncc(F)cn1
Standard InChI: InChI=1S/C11H9FN4O/c12-9-6-13-11(14-7-9)16-15-5-8-3-1-2-4-10(8)17/h1-7,17H,(H,13,14,16)/b15-5+
Standard InChI Key: WYCLCECNKKIXTO-PJQLUOCWSA-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: 232.22 | Molecular Weight (Monoisotopic): 232.0760 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 2.79 | CX LogP: 2.40 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.38 |
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):