| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126729
Max Phase: Preclinical
Molecular Formula: C20H19F3N2O3
Molecular Weight: 392.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)N2N=C(c3cccc(C)c3)CC2(O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C20H19F3N2O3/c1-13-4-3-5-15(10-13)17-12-19(27,20(21,22)23)25(24-17)18(26)11-14-6-8-16(28-2)9-7-14/h3-10,27H,11-12H2,1-2H3
Standard InChI Key: UIHRDNXYPUBHLK-UHFFFAOYSA-N
Associated Targets(Human)
Calcium release-activated calcium channel protein 1 150 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: 392.38 | Molecular Weight (Monoisotopic): 392.1348 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 0.18 | CX LogP: 4.13 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -1.16 |
References
| 1. Stevenson RJ, Azimi I, Flanagan JU, Inserra M, Vetter I, Monteith GR, Denny WA.. (2018) An SAR study of hydroxy-trifluoromethylpyrazolines as inhibitors of Orai1-mediated store operated Ca2+ entry in MDA-MB-231 breast cancer cells using a convenient Fluorescence Imaging Plate Reader assay., 26 (12): [PMID:29776832] [10.1016/j.bmc.2018.05.012] |
Source
Source(1):