| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4513598
Max Phase: Preclinical
Molecular Formula: C20H22ClN5O3
Molecular Weight: 415.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(N)=O)C4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C20H22ClN5O3/c1-28-17-9-18(29-2)15(21)8-14(17)16-11-26-6-4-13(7-19(26)24-16)25-5-3-12(10-25)23-20(22)27/h4,6-9,11-12H,3,5,10H2,1-2H3,(H3,22,23,27)
Standard InChI Key: XREJCHUBVUVZKF-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: 415.88 | Molecular Weight (Monoisotopic): 415.1411 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.26 | CX LogP: 1.83 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.60 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):