trans-8-Chloro-3-(2,2,2-trifluoroethyl)-7-[3-chloro-4-(4-hydroxycyclohexylamino)phenyl][1,2,4]triazolo[4,3-a]pyridine

ID: ALA4075762

Chembl Id: CHEMBL4075762

PubChem CID: 68109677

Max Phase: Preclinical

Molecular Formula: C20H19Cl2F3N4O

Molecular Weight: 459.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1

Standard InChI:  InChI=1S/C20H19Cl2F3N4O/c21-15-9-11(1-6-16(15)26-12-2-4-13(30)5-3-12)14-7-8-29-17(10-20(23,24)25)27-28-19(29)18(14)22/h1,6-9,12-13,26,30H,2-5,10H2/t12-,13-

Standard InChI Key:  CKPDPPZRMSOYJQ-JOCQHMNTSA-N

Alternative Forms

1. Parent:

   

   ALA4075762

   4-[2-Chloro-4-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]anilino]cyclohexan-1-ol

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: 459.30

Molecular Weight (Monoisotopic): 458.0888

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 62.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.02

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