| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3785340
Max Phase: Preclinical
Molecular Formula: C21H29IN2
Molecular Weight: 309.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[I-]
Standard InChI: InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: FDZFSRUEUQDPOK-UHFFFAOYSA-M
Associated Targets(Human)
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 309.48 | Molecular Weight (Monoisotopic): 309.2325 | AlogP: 4.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.20 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):