| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290962
Max Phase: Preclinical
Molecular Formula: C21H21N5O3
Molecular Weight: 391.43
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCCOc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
Standard InChI: InChI=1S/C21H21N5O3/c1-4-17(27)23-9-10-29-16-7-5-14(6-8-16)19-18(13(2)3)21(28)26-20(25-19)15(11-22)12-24-26/h4-8,12-13,25H,1,9-10H2,2-3H3,(H,23,27)
Standard InChI Key: GAWCCMHWAMQURK-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: 391.43 | Molecular Weight (Monoisotopic): 391.1644 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.95 |
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):