| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3100011
Max Phase: Preclinical
Molecular Formula: C20H21FN2O4
Molecular Weight: 372.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C20H21FN2O4/c21-14-3-9-17(10-4-14)27-18-11-7-16(8-12-18)23-20(26)22-15-5-1-13(2-6-15)19(24)25/h1-6,9-10,16,18H,7-8,11-12H2,(H,24,25)(H2,22,23,26)/t16-,18-
Standard InChI Key: GVMGPQHXRIFVME-SAABIXHNSA-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: 372.40 | Molecular Weight (Monoisotopic): 372.1485 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.66 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.14 | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.07 |
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):