| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273968
Max Phase: Preclinical
Molecular Formula: C19H25ClN4O2
Molecular Weight: 376.89
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C(=O)NCC(c2ccccc2Cl)N2CCOCC2)[nH]n1
Standard InChI: InChI=1S/C19H25ClN4O2/c1-13(2)16-11-17(23-22-16)19(25)21-12-18(24-7-9-26-10-8-24)14-5-3-4-6-15(14)20/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,21,25)(H,22,23)
Standard InChI Key: YPOZVBBSPPQEEN-UHFFFAOYSA-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: 376.89 | Molecular Weight (Monoisotopic): 376.1666 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 5.05 | CX LogP: 2.84 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.99 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):