4-(tert-Butyl)-N-(5-chloro-2-(1H-tetrazol-5-yl)pyridin-3-yl)benzamide

ID: ALA4794038

PubChem CID: 162673000

Max Phase: Preclinical

Molecular Formula: C17H17ClN6O

Molecular Weight: 356.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cnc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C17H17ClN6O/c1-17(2,3)11-6-4-10(5-7-11)16(25)20-13-8-12(18)9-19-14(13)15-21-23-24-22-15/h4-9H,1-3H3,(H,20,25)(H,21,22,23,24)

Standard InChI Key:  DJXBDDIOEMUKSN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   25.1953   -2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1942   -3.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6119   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6090   -2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9004   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9020   -5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3202   -4.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0273   -3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7356   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0260   -2.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7323   -5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4398   -5.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1479   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1439   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4358   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8567   -5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8591   -6.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5633   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5609   -5.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8980   -1.7455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.2431   -5.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4955   -6.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3127   -6.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5653   -5.4941    0.0000 N   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
  3  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  6 21  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794038

   ---

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: 356.82

Molecular Weight (Monoisotopic): 356.1152

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 96.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.42

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.00

References

1. Khalifa MM,Martorelli Di Genova B,McAlpine SG,Gallego-Lopez GM,Stevenson DM,Rozema SD,Monaghan NP,Morris JC,Knoll LJ,Golden JE.  (2020)  Dual-Stage Picolinic Acid-Derived Inhibitors of Toxoplasma gondii.,  11  (12): [PMID:33335660] [10.1021/acsmedchemlett.0c00267]

Source

Source(1):

• Scientific Literature