| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440648
Max Phase: Preclinical
Molecular Formula: C22H28F3N7O
Molecular Weight: 463.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN3CCOCC3)nc21
Standard InChI: InChI=1S/C22H28F3N7O/c1-15(2)32-14-28-18-19(27-13-16-4-3-5-17(12-16)22(23,24)25)29-21(30-20(18)32)26-6-7-31-8-10-33-11-9-31/h3-5,12,14-15H,6-11,13H2,1-2H3,(H2,26,27,29,30)
Standard InChI Key: MPMVYYTXCAQTBH-UHFFFAOYSA-N
Associated Targets(Human)
CSNK1D Tchem Casein kinase I isoform alpha/delta (40 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: 463.51 | Molecular Weight (Monoisotopic): 463.2307 | AlogP: 3.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.36 | CX LogP: 3.32 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.69 |
References
| 1. Lee JW, Hirota T, Ono D, Honma S, Honma KI, Park K, Kay SA.. (2019) Chemical Control of Mammalian Circadian Behavior through Dual Inhibition of Casein Kinase Iα and δ., 62 (4): [PMID:30707835] [10.1021/acs.jmedchem.8b01541] |
Source
Source(1):