3-(4-(4-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-1H-1,2,3-triazol-1-yl)benzoic acid

ID: ALA4174705

Chembl Id: CHEMBL4174705

PubChem CID: 132211929

Max Phase: Preclinical

Molecular Formula: C20H11F6N5O2

Molecular Weight: 467.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(-n2cc(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1

Standard InChI:  InChI=1S/C20H11F6N5O2/c21-19(22,23)16-9-17(20(24,25)26)31(28-16)13-6-4-11(5-7-13)15-10-30(29-27-15)14-3-1-2-12(8-14)18(32)33/h1-10H,(H,32,33)

Standard InChI Key:  RPEWZKGWRNHDEE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4174705

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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

Calculated Properties

Molecular Weight: 467.33

Molecular Weight (Monoisotopic): 467.0817

AlogP: 4.86

#Rotatable Bonds: 4

Polar Surface Area: 85.83

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.93

CX Basic pKa: ┄

CX LogP: 5.52

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.64

References

1. Riva B, Griglio A, Serafini M, Cordero-Sanchez C, Aprile S, Di Paola R, Gugliandolo E, Alansary D, Biocotino I, Lim D, Grosa G, Galli U, Niemeyer B, Sorba G, Canonico PL, Cuzzocrea S, Genazzani AA, Pirali T..  (2018)  Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis.,  61  (21): [PMID:30347159] [10.1021/acs.jmedchem.8b01512]

Source

Source(1):

• Scientific Literature