| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793443
Max Phase: Preclinical
Molecular Formula: C21H11ClN2O3
Molecular Weight: 374.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)[nH]c21
Standard InChI: InChI=1S/C21H11ClN2O3/c22-11-5-7-12(8-6-11)24-21(27)16-10-9-15-17(18(16)23-24)20(26)14-4-2-1-3-13(14)19(15)25/h1-10,23H
Standard InChI Key: SRNXZDOELWBLAV-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: 374.78 | Molecular Weight (Monoisotopic): 374.0458 | AlogP: 3.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.93 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.72 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.35 |
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):