| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209413
Max Phase: Preclinical
Molecular Formula: C18H19FN4O2
Molecular Weight: 342.37
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)C1)C1CC1
Standard InChI: InChI=1S/C18H19FN4O2/c19-13-5-3-11(4-6-13)15-9-16(22-21-15)18(25)23-8-7-14(10-23)20-17(24)12-1-2-12/h3-6,9,12,14H,1-2,7-8,10H2,(H,20,24)(H,21,22)/t14-/m1/s1
Standard InChI Key: TVPIVZXBWXQEDN-CQSZACIVSA-N
Associated Targets(Human)
Lysine-specific demethylase 5B 814 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 342.37 | Molecular Weight (Monoisotopic): 342.1492 | AlogP: 1.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.81 | CX Basic pKa: 0.60 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -2.47 |
References
| 1. Tang K, Jiao LM, Qi YR, Wang TC, Li YL, Xu JL, Wang ZW, Yu B, Liu HM, Zhao W.. (2022) Discovery of Novel Pyrazole-Based KDM5B Inhibitor TK-129 and Its Protective Effects on Myocardial Remodeling and Fibrosis., 65 (19.0): [PMID:36112701] [10.1021/acs.jmedchem.2c00797] |
Source
Source(1):