| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3792714
Max Phase: Preclinical
Molecular Formula: C8H13N5O
Molecular Weight: 195.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNc1nccc(N2CCOCC2)n1
Standard InChI: InChI=1S/C8H13N5O/c9-12-8-10-2-1-7(11-8)13-3-5-14-6-4-13/h1-2H,3-6,9H2,(H,10,11,12)
Standard InChI Key: CMYFMUHVJZVFMI-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: 195.23 | Molecular Weight (Monoisotopic): 195.1120 | AlogP: -0.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.30 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.32 | CX LogP: 0.60 | CX LogD: -0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.49 | Np Likeness Score: -2.29 |
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):