| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127069
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O4
Molecular Weight: 393.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1(O)C(F)(F)F
Standard InChI: InChI=1S/C18H14F3N3O4/c19-18(20,21)17(26)11-15(13-7-4-8-14(10-13)24(27)28)22-23(17)16(25)9-12-5-2-1-3-6-12/h1-8,10,26H,9,11H2
Standard InChI Key: NUUQWGHNDUYOED-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: 393.32 | Molecular Weight (Monoisotopic): 393.0936 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.36 |
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):