| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3100008
Max Phase: Preclinical
Molecular Formula: C21H23FN2O4
Molecular Weight: 386.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(F)cc3)CC2)cc1
Standard InChI: InChI=1S/C21H23FN2O4/c1-27-20(25)14-2-6-16(7-3-14)23-21(26)24-17-8-12-19(13-9-17)28-18-10-4-15(22)5-11-18/h2-7,10-11,17,19H,8-9,12-13H2,1H3,(H2,23,24,26)/t17-,19-
Standard InChI Key: LQCBKHAUABSQEX-UAPYVXQJSA-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: 386.42 | Molecular Weight (Monoisotopic): 386.1642 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
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):