| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286299
Max Phase: Preclinical
Molecular Formula: C22H22ClN7O2
Molecular Weight: 451.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
Standard InChI: InChI=1S/C22H22ClN7O2/c1-22(2,3)21(31)32-14-30-27-20(26-28-30)15-8-9-24-18(10-15)19-12-29(13-25-19)11-16-6-4-5-7-17(16)23/h4-10,12-13H,11,14H2,1-3H3
Standard InChI Key: XEETXODNUHEINK-UHFFFAOYSA-N
Associated Targets(Human)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
KDM2B Tchem Lysine-specific demethylase 2B (347 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: 451.92 | Molecular Weight (Monoisotopic): 451.1524 | AlogP: 3.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.61 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.92 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.72 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):