| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127025
Max Phase: Preclinical
Molecular Formula: C18H14BrF3N2O2
Molecular Weight: 427.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)N1N=C(c2ccccc2Br)CC1(O)C(F)(F)F
Standard InChI: InChI=1S/C18H14BrF3N2O2/c19-14-9-5-4-8-13(14)15-11-17(26,18(20,21)22)24(23-15)16(25)10-12-6-2-1-3-7-12/h1-9,26H,10-11H2
Standard InChI Key: BRFMJIFSMIUTBE-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: 427.22 | Molecular Weight (Monoisotopic): 426.0191 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.92 |
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):