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

ID: ALA4556488

PubChem CID: 155556739

Max Phase: Preclinical

Molecular Formula: C21H15F3N4O4

Molecular Weight: 444.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnnc3)o2)cc1OC

Standard InChI:  InChI=1S/C21H15F3N4O4/c1-29-17-6-3-12(9-18(17)30-2)19-27-28-20(31-19)16-10-14(32-21(22,23)24)4-5-15(16)13-7-8-25-26-11-13/h3-11H,1-2H3

Standard InChI Key:  AFXYRPLAVTVMAK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.3595  -12.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659  -11.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0635  -10.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3415  -14.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7535  -15.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5127  -13.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3299  -13.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635  -15.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6559  -15.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554  -16.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3635  -16.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0737  -16.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707  -15.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0
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 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556488

   ---

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: 444.37

Molecular Weight (Monoisotopic): 444.1045

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 92.39

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.24

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.67

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