N-(5-bromo-6-methylpyrazin-2-yl)-3-(trifluoromethyl)benzamide

ID: ALA4096177

PubChem CID: 137655485

Max Phase: Preclinical

Molecular Formula: C13H9BrF3N3O

Molecular Weight: 360.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2)cnc1Br

Standard InChI:  InChI=1S/C13H9BrF3N3O/c1-7-11(14)18-6-10(19-7)20-12(21)8-3-2-4-9(5-8)13(15,16)17/h2-6H,1H3,(H,19,20,21)

Standard InChI Key:  SELTZKDLEPWOFA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   21.9967   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9956   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7036   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4133   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4104   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7018   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1216   -3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1229   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8287   -2.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5370   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5337   -3.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2412   -4.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9493   -3.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9453   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2372   -2.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6510   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6581   -4.3014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.2875   -3.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5801   -2.6756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2869   -3.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   -3.4875    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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 13 17  1  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4096177

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.13

Molecular Weight (Monoisotopic): 358.9881

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.73

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.72

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source

Source(1):

• Scientific Literature