| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4529197
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O3
Molecular Weight: 426.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(C4=CCN(CC(N)=O)CC4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C22H23ClN4O3/c1-29-19-11-20(30-2)17(23)10-16(19)18-12-27-8-5-15(9-22(27)25-18)14-3-6-26(7-4-14)13-21(24)28/h3,5,8-12H,4,6-7,13H2,1-2H3,(H2,24,28)
Standard InChI Key: QWBCUJHOOMSMCF-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: 426.90 | Molecular Weight (Monoisotopic): 426.1459 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.87 | CX LogP: 2.13 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.28 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):