ID: ALA4174965

Max Phase: Preclinical

Molecular Formula: C21H17F3N6O2

Molecular Weight: 442.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(N)c4)nn3)cc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C21H17F3N6O2/c1-2-32-20(31)17-11-26-30(19(17)21(22,23)24)15-8-6-13(7-9-15)18-12-29(28-27-18)16-5-3-4-14(25)10-16/h3-12H,2,25H2,1H3

Standard InChI Key:  XHLFMCYRMOSTDG-UHFFFAOYSA-N

Associated Targets(Human)

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

Associated Targets(non-human)

Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 90 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

Properties

Molecular Weight: 442.40Molecular Weight (Monoisotopic): 442.1365AlogP: 3.90#Rotatable Bonds: 5
Polar Surface Area: 100.85Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.33CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.37Np Likeness Score: -1.94

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