| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4483649
Max Phase: Preclinical
Molecular Formula: C21H26BrClN6O3
Molecular Weight: 489.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)CCN)C4)nc3n2)cc1Br.Cl
Standard InChI: InChI=1S/C21H25BrN6O3.ClH/c1-30-17-10-18(31-2)15(22)9-14(17)16-12-28-8-5-19(26-21(28)25-16)27-7-4-13(11-27)24-20(29)3-6-23;/h5,8-10,12-13H,3-4,6-7,11,23H2,1-2H3,(H,24,29);1H/t13-;/m0./s1
Standard InChI Key: BKFVRFVQCIJQKJ-ZOWNYOTGSA-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: 489.37 | Molecular Weight (Monoisotopic): 488.1172 | AlogP: 2.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.01 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 1.28 | CX LogD: -0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.45 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):