N-(Oxazol-2-yl)-4-(3-(trifluoromethyl)phenyl)picolinamide

ID: ALA4877014

PubChem CID: 162429879

Max Phase: Preclinical

Molecular Formula: C16H10F3N3O2

Molecular Weight: 333.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncco1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1

Standard InChI:  InChI=1S/C16H10F3N3O2/c17-16(18,19)12-3-1-2-10(8-12)11-4-5-20-13(9-11)14(23)22-15-21-6-7-24-15/h1-9H,(H,21,22,23)

Standard InChI Key:  HNFVWCVKTSUVQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   39.0587  -12.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0575  -13.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7656  -14.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4752  -13.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4724  -12.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7638  -12.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1786  -12.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8878  -12.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5940  -12.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3392  -12.8635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8838  -12.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4725  -11.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6738  -11.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1755  -11.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7654  -14.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0578  -15.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0573  -16.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7654  -16.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4756  -16.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4726  -15.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1846  -16.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1873  -17.4392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.8910  -16.2111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.8872  -17.0289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  7 14  2  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877014

   ---

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: 333.27

Molecular Weight (Monoisotopic): 333.0725

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: 0.39

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.38

References

1. Speri E, Qian Y, Janardhanan J, Masitas C, Lastochkin E, De Benedetti S, Wang M, Schroeder VA, Wolter WR, Oliver AG, Fisher JF, Mobashery S, Chang M..  (2021)  Structure-Activity Relationship for the Picolinamide Antibacterials that Selectively Target Clostridioides difficile.,  12  (6.0): [PMID:34141083] [10.1021/acsmedchemlett.1c00135]

Source

Source(1):

• Scientific Literature