ID: ALA4159717

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O3

Molecular Weight: 457.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H18F3N5O3/c1-2-33-21(32)18-11-26-30(20(18)22(23,24)25)16-8-6-15(7-9-16)19-12-29(28-27-19)17-5-3-4-14(10-17)13-31/h3-12,31H,2,13H2,1H3

Standard InChI Key:  PVYLIGIJNPZAHH-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: 457.41

Molecular Weight (Monoisotopic): 457.1362

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.06

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.71

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