N-(5-bromopyrazin-2-yl)acetamide

ID: ALA4483750

Cas Number: 174680-67-2

PubChem CID: 58574049

Max Phase: Preclinical

Molecular Formula: C6H6BrN3O

Molecular Weight: 216.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cnc(Br)cn1

Standard InChI:  InChI=1S/C6H6BrN3O/c1-4(11)10-6-3-8-5(7)2-9-6/h2-3H,1H3,(H,9,10,11)

Standard InChI Key:  XGQSBAVZDNPYPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.1370   -9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358  -10.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439  -11.1297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535  -10.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -9.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278  -11.1288    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -9.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -9.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6723   -9.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692  -10.7094    0.0000 O   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
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483750

   N-(5-Bromopyrazin-2-YL)acetamide

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: 216.04

Molecular Weight (Monoisotopic): 214.9694

AlogP: 1.20

#Rotatable Bonds: 1

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: 11.35

CX Basic pKa: ┄

CX LogP: 0.34

CX LogD: 0.34

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.77

Np Likeness Score: -1.37

References

1. Pinto da Silva L, Núnez-Montenegro A, Magalhães CM, Ferreira PJO, Duarte D, González-Berdullas P, Rodríguez-Borges JE, Vale N, Esteves da Silva JCG..  (2019)  Single-molecule chemiluminescent photosensitizer for a self-activating and tumor-selective photodynamic therapy of cancer.,  183  [PMID:31514060] [10.1016/j.ejmech.2019.111683]

Source

Source(1):

• Scientific Literature