4-(4-Methoxyphenoxy)-N-(oxazol-2-yl)picolinamide

ID: ALA4850015

PubChem CID: 162429833

Max Phase: Preclinical

Molecular Formula: C16H13N3O4

Molecular Weight: 311.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Oc2ccnc(C(=O)Nc3ncco3)c2)cc1

Standard InChI:  InChI=1S/C16H13N3O4/c1-21-11-2-4-12(5-3-11)23-13-6-7-17-14(10-13)15(20)19-16-18-8-9-22-16/h2-10H,1H3,(H,18,19,20)

Standard InChI Key:  IAFZJDWLYUMSFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.2485  -23.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2474  -24.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9554  -24.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6651  -24.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6623  -23.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9536  -22.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3684  -22.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0777  -23.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7838  -22.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5291  -23.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0736  -22.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6623  -21.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8637  -21.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3653  -21.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9552  -25.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6628  -25.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6585  -26.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3653  -26.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0741  -26.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0716  -25.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3643  -25.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7822  -26.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7831  -27.7190    0.0000 C   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  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850015

   ---

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: 311.30

Molecular Weight (Monoisotopic): 311.0906

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.49

CX Basic pKa: 1.26

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.89

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