ID: ALA4128236

Max Phase: Preclinical

Molecular Formula: C19H17F3N2O3

Molecular Weight: 378.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1C1=NN(C(=O)COc2ccccc2)C(O)(C(F)(F)F)C1

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

Standard InChI Key:  CIQJRAHTVYAIBG-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: 3.26

#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: 9.07

CX Basic pKa: 0.10

CX LogP: 3.97

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

Np Likeness Score: -1.07

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