| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276370
Max Phase: Preclinical
Molecular Formula: C20H22N6O2
Molecular Weight: 378.44
Associated Items:
Representations
Canonical SMILES: C=CC(=O)C1CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
Standard InChI: InChI=1S/C20H22N6O2/c1-2-17(27)15-5-9-25(10-6-15)8-4-14-11-24-26(12-14)19-18-16(3-7-21-19)20(28)23-13-22-18/h2-3,7,11-13,15H,1,4-6,8-10H2,(H,22,23,28)
Standard InChI Key: WNKDQRDTZMQKLQ-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: 378.44 | Molecular Weight (Monoisotopic): 378.1804 | AlogP: 1.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 8.20 | CX LogP: 1.48 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.15 |
References
| 1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
Source
Source(1):