| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622273
Max Phase: Preclinical
Molecular Formula: C27H44N6O2
Molecular Weight: 484.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N(C)CCCN3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
Standard InChI: InChI=1S/C27H44N6O2/c1-31(13-11-19-33-17-9-10-18-33)27-29-23-21-25(35-3)24(34-2)20-22(23)26(30-27)28-12-5-4-6-14-32-15-7-8-16-32/h20-21H,4-19H2,1-3H3,(H,28,29,30)
Standard InChI Key: IXEYZKOVCBVUDR-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: 484.69 | Molecular Weight (Monoisotopic): 484.3526 | AlogP: 4.25 | #Rotatable Bonds: 14 |
| Polar Surface Area: 65.99 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.14 | CX LogP: 3.89 | CX LogD: -0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.97 |
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):