| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129353
Max Phase: Preclinical
Molecular Formula: C22H21F3N2O2
Molecular Weight: 402.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)N1N=C(c2ccc3c(c2)CCCC3)CC1(O)C(F)(F)F
Standard InChI: InChI=1S/C22H21F3N2O2/c23-22(24,25)21(29)14-19(18-11-10-16-8-4-5-9-17(16)13-18)26-27(21)20(28)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,29H,4-5,8-9,12,14H2
Standard InChI Key: AZPVYMSQSKQMQK-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: 402.42 | Molecular Weight (Monoisotopic): 402.1555 | AlogP: 4.00 | #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: 0.44 | CX LogP: 5.23 | CX LogD: 5.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.84 | Np Likeness Score: -0.93 |
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):