2-(2-(1H-pyrazol-1-yl)-5-(trifluoromethoxy)phenyl)-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

ID: ALA4552061

PubChem CID: 155555580

Max Phase: Preclinical

Molecular Formula: C20H15F3N4O4

Molecular Weight: 432.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cccn3)o2)cc1OC

Standard InChI:  InChI=1S/C20H15F3N4O4/c1-28-16-7-4-12(10-17(16)29-2)18-25-26-19(30-18)14-11-13(31-20(21,22)23)5-6-15(14)27-9-3-8-24-27/h3-11H,1-2H3

Standard InChI Key:  PRBIHULYVOZYOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.6059   -5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0180   -6.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7772   -4.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5943   -4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9717   -6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2240   -7.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0413   -7.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2939   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4552061

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.36

Molecular Weight (Monoisotopic): 432.1045

AlogP: 4.51

#Rotatable Bonds: 6

Polar Surface Area: 84.43

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.58

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.42

References

1. Reed CW, Washecheck JP, Quitlag MC, Jenkins MT, Rodriguez AL, Engers DW, Blobaum AL, Conn PJ, Niswender CM, Lindsley CW..  (2019)  Surveying heterocycles as amide bioisosteres within a series of mGlu7 NAMs: Discovery of VU6019278.,  29  (10): [PMID:30910459] [10.1016/j.bmcl.2019.03.016]

2. Reed CW, Rodriguez AL, Kalbfleisch JJ, Seto M, Jenkins MT, Blobaum AL, Chang S, Lindsley CW, Niswender CM..  (2022)  Development and profiling of mGlu₇ NAMs with a range of saturable inhibition of agonist responses in vitro.,  74  [PMID:35944850] [10.1016/j.bmcl.2022.128923]

Source

Source(1):

• Scientific Literature