| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622278
Max Phase: Preclinical
Molecular Formula: C26H34N6O4
Molecular Weight: 494.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N(C)c3ccc([N+](=O)[O-])cc3)nc(NCCCCCN3CCCC3)c2cc1OC
Standard InChI: InChI=1S/C26H34N6O4/c1-30(19-9-11-20(12-10-19)32(33)34)26-28-22-18-24(36-3)23(35-2)17-21(22)25(29-26)27-13-5-4-6-14-31-15-7-8-16-31/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,27,28,29)
Standard InChI Key: SCFIWESNVVLHRN-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: 494.60 | Molecular Weight (Monoisotopic): 494.2642 | AlogP: 5.00 | #Rotatable Bonds: 12 |
| Polar Surface Area: 105.89 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 4.91 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.19 |
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):