| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128127
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N2O2
Molecular Weight: 396.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C2=NN(C(=O)Cc3ccc(Cl)cc3)C(O)(C(F)(F)F)C2)c1
Standard InChI: InChI=1S/C19H16ClF3N2O2/c1-12-3-2-4-14(9-12)16-11-18(27,19(21,22)23)25(24-16)17(26)10-13-5-7-15(20)8-6-13/h2-9,27H,10-11H2,1H3
Standard InChI Key: XVCQYLVMIYHESG-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: 396.80 | Molecular Weight (Monoisotopic): 396.0852 | AlogP: 4.08 | #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: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.39 |
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):