| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587234
Max Phase: Preclinical
Molecular Formula: C22H25ClN4O4
Molecular Weight: 444.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(=O)O)CC4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C22H25ClN4O4/c1-30-19-13-20(31-2)17(23)12-16(19)18-14-27-6-3-15(11-21(27)24-18)26-9-7-25(8-10-26)5-4-22(28)29/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,28,29)
Standard InChI Key: HXYREYDDWURCJO-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: 444.92 | Molecular Weight (Monoisotopic): 444.1564 | AlogP: 3.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 8.32 | CX LogP: 0.02 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.40 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):