| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3622267
Max Phase: Preclinical
Molecular Formula: C22H32N6O3
Molecular Weight: 428.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCCC3)nc(NCCNC(=O)CN3CCCC3)c2cc1OC
Standard InChI: InChI=1S/C22H32N6O3/c1-30-18-13-16-17(14-19(18)31-2)25-22(28-11-5-6-12-28)26-21(16)24-8-7-23-20(29)15-27-9-3-4-10-27/h13-14H,3-12,15H2,1-2H3,(H,23,29)(H,24,25,26)
Standard InChI Key: FTBHOMHMEMZDRG-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: 428.54 | Molecular Weight (Monoisotopic): 428.2536 | AlogP: 1.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 1.69 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.48 |
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):