ID: ALA4127383

Max Phase: Preclinical

Molecular Formula: C19H17F3N2O3

Molecular Weight: 378.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccccc2)c1

Standard InChI:  InChI=1S/C19H17F3N2O3/c1-27-15-9-5-8-14(11-15)18(26)12-16(19(20,21)22)23-24(18)17(25)10-13-6-3-2-4-7-13/h2-9,11,26H,10,12H2,1H3

Standard InChI Key:  OYDXKMZPRVVPTF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 378.35

Molecular Weight (Monoisotopic): 378.1191

AlogP: 3.23

#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: 11.74

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

Np Likeness Score: -0.78

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):

• Scientific Literature