| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622270
Max Phase: Preclinical
Molecular Formula: C22H31F2N5O2
Molecular Weight: 435.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CC(F)(F)C3)nc(NCCCCCN3CCCC3)c2cc1OC
Standard InChI: InChI=1S/C22H31F2N5O2/c1-30-18-12-16-17(13-19(18)31-2)26-21(29-14-22(23,24)15-29)27-20(16)25-8-4-3-5-9-28-10-6-7-11-28/h12-13H,3-11,14-15H2,1-2H3,(H,25,26,27)
Standard InChI Key: VRWHKKJVCPPFNN-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: 435.52 | Molecular Weight (Monoisotopic): 435.2446 | AlogP: 3.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 62.75 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 3.94 | CX LogD: 1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
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):