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

ID: ALA4551426

PubChem CID: 155555308

Max Phase: Preclinical

Molecular Formula: C22H16F3N3O4

Molecular Weight: 443.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cccnc3)o2)cc1OC

Standard InChI:  InChI=1S/C22H16F3N3O4/c1-29-18-8-5-13(10-19(18)30-2)20-27-28-21(31-20)17-11-15(32-22(23,24)25)6-7-16(17)14-4-3-9-26-12-14/h3-12H,1-2H3

Standard InChI Key:  UAXDEWNGWUVQAX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4551426

   ---

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: 443.38

Molecular Weight (Monoisotopic): 443.1093

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 79.50

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.64

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.83

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