| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793474
Max Phase: Preclinical
Molecular Formula: C24H38N6O2
Molecular Weight: 442.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OCCN
Standard InChI: InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)
Standard InChI Key: UEDAXBZCRLISHC-UHFFFAOYSA-N
Associated Targets(Human)
N-lysine methyltransferase SETD8 202 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: 442.61 | Molecular Weight (Monoisotopic): 442.3056 | AlogP: 3.25 | #Rotatable Bonds: 12 |
| Polar Surface Area: 88.77 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 3.02 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -1.00 |
References
| 1. Butler KV,Ma A,Yu W,Li F,Tempel W,Babault N,Pittella-Silva F,Shao J,Wang J,Luo M,Vedadi M,Brown PJ,Arrowsmith CH,Jin J. (2016) Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase., 59 (21): [PMID:27804297] [10.1021/acs.jmedchem.6b01244] |
Source
Source(1):