| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3100014
Max Phase: Preclinical
Molecular Formula: C20H20ClF3N2O2
Molecular Weight: 412.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C20H20ClF3N2O2/c21-14-4-8-17(9-5-14)28-18-10-6-15(7-11-18)25-19(27)26-16-3-1-2-13(12-16)20(22,23)24/h1-5,8-9,12,15,18H,6-7,10-11H2,(H2,25,26,27)/t15-,18-
Standard InChI Key: NXXYQYRBHPJBKQ-RZDIXWSQSA-N
Associated Targets(Human)
Eukaryotic translation initiation factor 2-alpha kinase 1 688 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: 412.84 | Molecular Weight (Monoisotopic): 412.1165 | AlogP: 5.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.47 |
References
| 1. Chen T, Takrouri K, Hee-Hwang S, Rana S, Yefidoff-Freedman R, Halperin J, Natarajan A, Morisseau C, Hammock B, Chorev M, Aktas BH.. (2013) Explorations of substituted urea functionality for the discovery of new activators of the heme-regulated inhibitor kinase., 56 (23): [PMID:24261904] [10.1021/jm400793v] |
Source
Source(1):