| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793454
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O2
Molecular Weight: 354.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C1=C(Cl)C(=O)N(c2cccc(C)c2C)C1=O)c1ccccc1
Standard InChI: InChI=1S/C20H19ClN2O2/c1-4-22(15-10-6-5-7-11-15)18-17(21)19(24)23(20(18)25)16-12-8-9-13(2)14(16)3/h5-12H,4H2,1-3H3
Standard InChI Key: YSGHYVVKRNBODQ-UHFFFAOYSA-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: 354.84 | Molecular Weight (Monoisotopic): 354.1135 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.07 |
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):