Ethyl 1-(4-(1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl)phenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ID: ALA4164316

Chembl Id: CHEMBL4164316

PubChem CID: 132211786

Max Phase: Preclinical

Molecular Formula: C21H15ClF3N5O2

Molecular Weight: 461.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccc(Cl)cc4)nn3)cc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C21H15ClF3N5O2/c1-2-32-20(31)17-11-26-30(19(17)21(23,24)25)16-7-3-13(4-8-16)18-12-29(28-27-18)15-9-5-14(22)6-10-15/h3-12H,2H2,1H3

Standard InChI Key:  GWQADZIVPMDAGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4164316

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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: 461.83

Molecular Weight (Monoisotopic): 461.0866

AlogP: 4.97

#Rotatable Bonds: 5

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.06

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -2.01

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