| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285949
Max Phase: Preclinical
Molecular Formula: C26H30N8O2
Molecular Weight: 486.58
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(CN(C)CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)c1
Standard InChI: InChI=1S/C26H30N8O2/c1-32(2)12-5-8-23(35)31-21-7-4-6-19(14-21)16-33(3)13-10-20-15-30-34(17-20)25-24-22(9-11-27-25)26(36)29-18-28-24/h4-9,11,14-15,17-18H,10,12-13,16H2,1-3H3,(H,31,35)(H,28,29,36)/b8-5+
Standard InChI Key: PQJJDKDPHAZPEX-VMPITWQZSA-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: 486.58 | Molecular Weight (Monoisotopic): 486.2492 | AlogP: 2.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.04 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 8.97 | CX LogP: 1.67 | CX LogD: -0.64 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.43 |
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):