| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209387
Max Phase: Preclinical
Molecular Formula: C19H22N4O3
Molecular Weight: 354.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)N3CC[C@@H](NC(=O)C4CC4)C3)n[nH]2)cc1
Standard InChI: InChI=1S/C19H22N4O3/c1-26-15-6-4-12(5-7-15)16-10-17(22-21-16)19(25)23-9-8-14(11-23)20-18(24)13-2-3-13/h4-7,10,13-14H,2-3,8-9,11H2,1H3,(H,20,24)(H,21,22)/t14-/m1/s1
Standard InChI Key: HMAKWDAYIZVBCK-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: 354.41 | Molecular Weight (Monoisotopic): 354.1692 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.84 | CX Basic pKa: 0.61 | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.86 | Np Likeness Score: -2.08 |
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):