8-Chloro-3-cyclopropylmethyl-7-{4-[(2,6-dimethylpyridin-3-yl)oxy]-3-chlorophenyl}[1,2,4]triazolo[4,3-a]pyridine

ID: ALA4074664

Chembl Id: CHEMBL4074664

PubChem CID: 68109335

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N4O

Molecular Weight: 439.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2Cl)c(C)n1

Standard InChI:  InChI=1S/C23H20Cl2N4O/c1-13-3-7-19(14(2)26-13)30-20-8-6-16(12-18(20)24)17-9-10-29-21(11-15-4-5-15)27-28-23(29)22(17)25/h3,6-10,12,15H,4-5,11H2,1-2H3

Standard InChI Key:  IRTCOFQSEANRBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4074664

   8-Chloro-7-[3-chloro-4-(2,6-dimethylpyridin-3-yl)oxyphenyl]-3-(cyclopropylmethyl)-[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: 439.35

Molecular Weight (Monoisotopic): 438.1014

AlogP: 6.46

#Rotatable Bonds: 5

Polar Surface Area: 52.31

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 4.29

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.95

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