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

ID: ALA4524331

PubChem CID: 155520191

Max Phase: Preclinical

Molecular Formula: C19H14F3N5O3S

Molecular Weight: 449.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nsc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC

Standard InChI:  InChI=1S/C19H14F3N5O3S/c1-28-15-6-3-11(7-16(15)29-2)17-25-18(31-26-17)13-8-12(30-19(20,21)22)4-5-14(13)27-10-23-9-24-27/h3-10H,1-2H3

Standard InChI Key:  ZUGDEWFMOROTHS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.4109  -26.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2246  -26.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.3697  -25.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.7051  -26.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3728  -27.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4524331

   ---

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: 449.41

Molecular Weight (Monoisotopic): 449.0769

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 84.18

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.57

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.55

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