7-((4-(4-Chloro-2-fluorophenyl)piperazin-1-yl)methyl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

ID: ALA5208947

Chembl Id: CHEMBL5208947

PubChem CID: 68107827

Max Phase: Preclinical

Molecular Formula: C22H22ClF4N5

Molecular Weight: 467.90

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C22H22ClF4N5/c23-16-3-4-18(17(24)12-16)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27/h3-6,12,14H,1-2,7-11,13H2

Standard InChI Key:  KONITDZDOWUETL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208947

   7-[[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]methyl]-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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.90

Molecular Weight (Monoisotopic): 467.1500

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 36.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 4.19

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.73

References

1. Yuan G, Dhaynaut M, Guehl NJ, Afshar S, Huynh D, Moon SH, Iyengar SM, Jain MK, Pickett JE, Kang HJ, Ondrechen MJ, El Fakhri G, Normandin MD, Brownell AL..  (2022)  Design, Synthesis, and Characterization of [¹⁸F]mG2P026 as a High-Contrast PET Imaging Ligand for Metabotropic Glutamate Receptor 2.,  65  (14.0): [PMID:35802702] [10.1021/acs.jmedchem.2c00593]

Source

Source(1):

• Scientific Literature