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

ID: ALA4162723

Chembl Id: CHEMBL4162723

PubChem CID: 132211892

Max Phase: Preclinical

Molecular Formula: C22H16F3N5O4

Molecular Weight: 471.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C22H16F3N5O4/c1-2-34-21(33)17-11-26-30(19(17)22(23,24)25)16-8-6-15(7-9-16)29-12-18(27-28-29)13-4-3-5-14(10-13)20(31)32/h3-12H,2H2,1H3,(H,31,32)

Standard InChI Key:  ZGWMHBNCDPRDCJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4162723

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Associated Targets(Human)

ORAI1 Tchem Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (72 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ORAI1 Tchem Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ORAI1 Tchem ORAI1/STIM1 (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRPV1 Tclin Vanilloid receptor (8273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRPM8 Tclin Transient receptor potential cation channel subfamily M member 8 (1168 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Orai1 Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpv1 Transient receptor potential cation channel subfamily V member 1 (45 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpm8 Transient receptor potential cation channel subfamily M member 8 (202 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 471.40Molecular Weight (Monoisotopic): 471.1154AlogP: 4.01#Rotatable Bonds: 6
Polar Surface Area: 112.13Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.94CX Basic pKa: 0.08CX LogP: 4.61CX LogD: 1.42
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.42Np Likeness Score: -1.74

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