ID: ALA4128097

Max Phase: Preclinical

Molecular Formula: C18H13Cl2F3N2O2

Molecular Weight: 417.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)N1N=C(c2cc(Cl)ccc2Cl)CC1(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H13Cl2F3N2O2/c19-12-6-7-14(20)13(9-12)15-10-17(27,18(21,22)23)25(24-15)16(26)8-11-4-2-1-3-5-11/h1-7,9,27H,8,10H2

Standard InChI Key:  XDMFNUDZFFBBJU-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: 417.21

Molecular Weight (Monoisotopic): 416.0306

AlogP: 4.42

#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: 4.98

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.19

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