| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622276
Max Phase: Preclinical
Molecular Formula: C26H35N5O2
Molecular Weight: 449.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N(C)c3ccccc3)nc(NCCCCCN3CCCC3)c2cc1OC
Standard InChI: InChI=1S/C26H35N5O2/c1-30(20-12-6-4-7-13-20)26-28-22-19-24(33-3)23(32-2)18-21(22)25(29-26)27-14-8-5-9-15-31-16-10-11-17-31/h4,6-7,12-13,18-19H,5,8-11,14-17H2,1-3H3,(H,27,28,29)
Standard InChI Key: LGPURKBZYUACCV-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: 449.60 | Molecular Weight (Monoisotopic): 449.2791 | AlogP: 5.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 62.75 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 4.97 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.01 |
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):