| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203703
Max Phase: Preclinical
Molecular Formula: C18H23N5O2
Molecular Weight: 341.42
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)Nc3ccccc3)C2)n[nH]1
Standard InChI: InChI=1S/C18H23N5O2/c1-12(2)15-10-16(22-21-15)17(24)23-9-8-14(11-23)20-18(25)19-13-6-4-3-5-7-13/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,21,22)(H2,19,20,25)/t14-/m1/s1
Standard InChI Key: LKMNAONVCKTISR-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: 341.42 | Molecular Weight (Monoisotopic): 341.1852 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: 0.99 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -2.25 |
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):