| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203125
Max Phase: Preclinical
Molecular Formula: C16H25N5O3
Molecular Weight: 335.41
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)N3CCOCC3)C2)n[nH]1
Standard InChI: InChI=1S/C16H25N5O3/c1-11(2)13-9-14(19-18-13)15(22)21-4-3-12(10-21)17-16(23)20-5-7-24-8-6-20/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)(H,18,19)/t12-/m1/s1
Standard InChI Key: BUCRCTGAUCRYTC-GFCCVEGCSA-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: 335.41 | Molecular Weight (Monoisotopic): 335.1957 | AlogP: 0.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 0.99 | CX LogP: -0.09 | CX LogD: -0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -2.33 |
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):