2-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-5-(6-methoxypyridin-3-yl)-1,3,4-oxadiazole

ID: ALA4557876

PubChem CID: 155554477

Max Phase: Preclinical

Molecular Formula: C17H11F3N6O3

Molecular Weight: 404.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cn1

Standard InChI:  InChI=1S/C17H11F3N6O3/c1-27-14-5-2-10(7-22-14)15-24-25-16(28-15)12-6-11(29-17(18,19)20)3-4-13(12)26-9-21-8-23-26/h2-9H,1H3

Standard InChI Key:  UASTUMWZTCHFKV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.0967  -18.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956  -19.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036  -20.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5133  -19.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5104  -18.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8018  -18.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994  -17.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059  -17.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5034  -16.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2113  -16.9423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034  -21.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435  -21.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958  -22.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2131  -22.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4657  -21.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048  -21.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1047  -21.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5149  -20.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9684  -19.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3285  -20.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358  -21.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5487  -21.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290  -19.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5374  -19.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489  -20.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7661  -20.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
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  5  1  1  0
  4 13  1  0
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  1 18  2  0
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 20 21  1  0
 21  1  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 27  2  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557876

   ---

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: 404.31

Molecular Weight (Monoisotopic): 404.0845

AlogP: 3.29

#Rotatable Bonds: 5

Polar Surface Area: 100.98

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.43

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.87

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]

Source

Source(1):

• Scientific Literature