ID: ALA4162723

Max Phase: Preclinical

Molecular Formula: C22H16F3N5O4

Molecular Weight: 471.40

Molecule Type: Small molecule

Representations

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

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: 471.40

Molecular Weight (Monoisotopic): 471.1154

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 112.13

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.94

CX Basic pKa: 0.08

CX LogP: 4.61

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np 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

Source(1):

• Scientific Literature