| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573226
Max Phase: Preclinical
Molecular Formula: C22H27ClN6O3
Molecular Weight: 458.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)NCCN)C4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C22H27ClN6O3/c1-31-19-11-20(32-2)17(23)10-16(19)18-13-29-8-4-15(9-21(29)27-18)28-7-3-14(12-28)26-22(30)25-6-5-24/h4,8-11,13-14H,3,5-7,12,24H2,1-2H3,(H2,25,26,30)
Standard InChI Key: RXONNYCSPOOIAZ-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: 458.95 | Molecular Weight (Monoisotopic): 458.1833 | AlogP: 2.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.15 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 1.25 | CX LogD: -0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.70 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):