2-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole

ID: ALA4558967

PubChem CID: 155557634

Max Phase: Preclinical

Molecular Formula: C18H11F4N5O3

Molecular Weight: 421.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1F

Standard InChI:  InChI=1S/C18H11F4N5O3/c1-28-15-5-2-10(6-13(15)19)16-25-26-17(29-16)12-7-11(30-18(20,21)22)3-4-14(12)27-9-23-8-24-27/h2-9H,1H3

Standard InChI Key:  CYAAJEPOZNKZEL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.6805  -21.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608  -19.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692  -19.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0735  -19.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979  -20.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558967

   ---

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: 421.31

Molecular Weight (Monoisotopic): 421.0798

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 88.09

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.71

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