| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622269
Max Phase: Preclinical
Molecular Formula: C22H33N7O3
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCCC3)nc(NCC(=O)NCCN3CCNCC3)c2cc1OC
Standard InChI: InChI=1S/C22H33N7O3/c1-31-18-13-16-17(14-19(18)32-2)26-22(29-8-3-4-9-29)27-21(16)25-15-20(30)24-7-12-28-10-5-23-6-11-28/h13-14,23H,3-12,15H2,1-2H3,(H,24,30)(H,25,26,27)
Standard InChI Key: UZKYSPWRCQVRAN-UHFFFAOYSA-N
Associated Targets(Human)
KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
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: 443.55 | Molecular Weight (Monoisotopic): 443.2645 | AlogP: 0.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.88 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 0.75 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.49 |
References
| 1. Ma A, Yu W, Xiong Y, Butler KV, Brown PJ, Jin J.. (2014) Structure-activity relationship studies of SETD8 inhibitors., 5 (12): [PMID:25554733] [10.1039/c4md00317a] |
Source
Source(1):