N-(5-bromo-6-methylpyrazin-2-yl)-3-nitrobenzamide

ID: ALA4090248

PubChem CID: 137643741

Max Phase: Preclinical

Molecular Formula: C12H9BrN4O3

Molecular Weight: 337.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)c2cccc([N+](=O)[O-])c2)cnc1Br

Standard InChI:  InChI=1S/C12H9BrN4O3/c1-7-11(13)14-6-10(15-7)16-12(18)8-3-2-4-9(5-8)17(19)20/h2-6H,1H3,(H,15,16,18)

Standard InChI Key:  MANMBAGJWLTSLR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   22.0586   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0575   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7655   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4752   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4724   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7637   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1835   -3.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1848   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3494   -3.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6421   -2.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3488   -3.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8906   -2.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5989   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5956   -3.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3031   -4.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0112   -3.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0072   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2992   -2.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7129   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7201   -4.3014    0.0000 Br  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
  2  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 16 20  1  0
M  CHG  2   9   1  10  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4090248

   ---

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: 337.13

Molecular Weight (Monoisotopic): 335.9858

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 98.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: ┄

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.87

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