| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553965
Max Phase: Preclinical
Molecular Formula: C23H24ClN3O4
Molecular Weight: 441.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCC(=O)O)CC4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C23H24ClN3O4/c1-30-20-13-21(31-2)18(24)12-17(20)19-14-27-10-5-16(11-22(27)25-19)15-3-7-26(8-4-15)9-6-23(28)29/h3,5,10-14H,4,6-9H2,1-2H3,(H,28,29)
Standard InChI Key: XGAKUWUEVNWCCA-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SUV39H2 524 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 441.92 | Molecular Weight (Monoisotopic): 441.1455 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.30 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 8.89 | CX LogP: 0.44 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.02 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):