| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557490
Max Phase: Preclinical
Molecular Formula: C22H26ClN5O3
Molecular Weight: 443.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)CCN)C4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C22H26ClN5O3/c1-30-19-11-20(31-2)17(23)10-16(19)18-13-28-8-5-15(9-21(28)26-18)27-7-4-14(12-27)25-22(29)3-6-24/h5,8-11,13-14H,3-4,6-7,12,24H2,1-2H3,(H,25,29)
Standard InChI Key: IBFDSDRLYSWTEO-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: 443.94 | Molecular Weight (Monoisotopic): 443.1724 | AlogP: 2.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.12 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 1.47 | CX LogD: -0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.61 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):