| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274997
Max Phase: Preclinical
Molecular Formula: C22H22ClN7O2
Molecular Weight: 451.92
Associated Items:
Representations
Canonical SMILES: CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1cccc(NC(=O)CCl)c1
Standard InChI: InChI=1S/C22H22ClN7O2/c1-29(12-15-3-2-4-17(9-15)28-19(31)10-23)8-6-16-11-27-30(13-16)21-20-18(5-7-24-21)22(32)26-14-25-20/h2-5,7,9,11,13-14H,6,8,10,12H2,1H3,(H,28,31)(H,25,26,32)
Standard InChI Key: IIYIUKHXJRLSGL-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: 451.92 | Molecular Weight (Monoisotopic): 451.1524 | AlogP: 2.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.80 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 8.53 | CX LogP: 1.75 | CX LogD: 0.75 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.82 |
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):