8-Trifluoromethyl-3-cyclopropylmethyl-7-[3-chloro-4-(tetrahydropyran-4-yloxy)phenyl][1,2,4]triazolo[4,3-a]pyridine

ID: ALA4067290

Chembl Id: CHEMBL4067290

PubChem CID: 66786069

Max Phase: Preclinical

Molecular Formula: C22H21ClF3N3O2

Molecular Weight: 451.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC3CC3)nnc12

Standard InChI:  InChI=1S/C22H21ClF3N3O2/c23-17-12-14(3-4-18(17)31-15-6-9-30-10-7-15)16-5-8-29-19(11-13-1-2-13)27-28-21(29)20(16)22(24,25)26/h3-5,8,12-13,15H,1-2,6-7,9-11H2

Standard InChI Key:  MWXQDEWVXWWKFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4067290

   7-[3-Chloro-4-(oxan-4-yloxy)phenyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

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: 451.88

Molecular Weight (Monoisotopic): 451.1274

AlogP: 5.58

#Rotatable Bonds: 5

Polar Surface Area: 48.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.12

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.79

References

1. Doornbos MLJ, Cid JM, Haubrich J, Nunes A, van de Sande JW, Vermond SC, Mulder-Krieger T, Trabanco AA, Ahnaou A, Drinkenburg WH, Lavreysen H, Heitman LH, IJzerman AP, Tresadern G..  (2017)  Discovery and Kinetic Profiling of 7-Aryl-1,2,4-triazolo[4,3-a]pyridines: Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 2.,  60  (15): [PMID:28704052] [10.1021/acs.jmedchem.7b00669]

Source

Source(1):

• Scientific Literature