| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3100004
Max Phase: Preclinical
Molecular Formula: C20H23FN2O2S
Molecular Weight: 374.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)c1
Standard InChI: InChI=1S/C20H23FN2O2S/c1-26-19-4-2-3-16(13-19)23-20(24)22-15-7-11-18(12-8-15)25-17-9-5-14(21)6-10-17/h2-6,9-10,13,15,18H,7-8,11-12H2,1H3,(H2,22,23,24)/t15-,18-
Standard InChI Key: CJBXTXGUKAQNNA-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: 374.48 | Molecular Weight (Monoisotopic): 374.1464 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.59 |
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):