| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3793690
Max Phase: Preclinical
Molecular Formula: C19H14N4O
Molecular Weight: 314.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NNc1c2ccccc2nc2ccccc12)c1ccccn1
Standard InChI: InChI=1S/C19H14N4O/c24-19(17-11-5-6-12-20-17)23-22-18-13-7-1-3-9-15(13)21-16-10-4-2-8-14(16)18/h1-12H,(H,21,22)(H,23,24)
Standard InChI Key: DQDANBFGCYZFSZ-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: 314.35 | Molecular Weight (Monoisotopic): 314.1168 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.91 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 8.66 | CX LogP: 3.63 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -1.18 |
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):