| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088064
Max Phase: Preclinical
Molecular Formula: C23H36N4O2
Molecular Weight: 400.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCNc1cc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Standard InChI: InChI=1S/C23H36N4O2/c1-5-6-7-8-11-24-23-16-20(25-17-9-12-27(2)13-10-17)18-14-21(28-3)22(29-4)15-19(18)26-23/h14-17H,5-13H2,1-4H3,(H2,24,25,26)
Standard InChI Key: KLWZLAHWDCVBRC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 400.57 | Molecular Weight (Monoisotopic): 400.2838 | AlogP: 4.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 58.65 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 3.60 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -0.70 |
References
| 1. Xiong Y, Li F, Babault N, Wu H, Dong A, Zeng H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J.. (2017) Structure-activity relationship studies of G9a-like protein (GLP) inhibitors., 25 (16): [PMID:28662962] [10.1016/j.bmc.2017.06.021] |
Source
Source(1):