(1-(Cyclopropylmethyl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)(4-(2,4-difluorophenyl)piperazin-1-yl)methanone

ID: ALA5202739

Chembl Id: CHEMBL5202739

PubChem CID: 156817932

Max Phase: Preclinical

Molecular Formula: C22H20F5N5O

Molecular Weight: 465.43

Names and Identifiers

Canonical SMILES:  O=C(c1cnc2c(cnn2CC2CC2)c1C(F)(F)F)N1CCN(c2ccc(F)cc2F)CC1

Standard InChI:  InChI=1S/C22H20F5N5O/c23-14-3-4-18(17(24)9-14)30-5-7-31(8-6-30)21(33)16-10-28-20-15(19(16)22(25,26)27)11-29-32(20)12-13-1-2-13/h3-4,9-11,13H,1-2,5-8,12H2

Standard InChI Key:  QZBSALDEUVKOGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202739

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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: 465.43

Molecular Weight (Monoisotopic): 465.1588

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 54.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.96

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