| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269187
Max Phase: Preclinical
Molecular Formula: C20H22ClN7O2
Molecular Weight: 427.90
Associated Items:
Representations
Canonical SMILES: CC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)[nH]c2c(C#N)cnn2c1=O
Standard InChI: InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3
Standard InChI Key: UFTLGLOWZBFFND-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: 427.90 | Molecular Weight (Monoisotopic): 427.1524 | AlogP: 2.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 1.96 | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.25 |
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):