1-(2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazole

ID: ALA4521408

PubChem CID: 155542656

Max Phase: Preclinical

Molecular Formula: C19H15F3N6O3

Molecular Weight: 432.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(-c3cc(OC(F)(F)F)ccc3-n3cncn3)nn2)cc1OC

Standard InChI:  InChI=1S/C19H15F3N6O3/c1-29-17-6-3-12(7-18(17)30-2)14-9-27(26-25-14)16-8-13(31-19(20,21)22)4-5-15(16)28-11-23-10-24-28/h3-11H,1-2H3

Standard InChI Key:  OGEINWNDEQAGAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.1691   -3.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667   -2.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707   -5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5145   -6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8788   -5.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8048   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3228   -7.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6557   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4694   -8.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -7.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6135   -6.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7622   -7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984   -8.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8039   -8.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3255   -9.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521408

   ---

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): 432.1158

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 89.11

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.53

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.50

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