5-Bromo-2-((4,6-dimethoxy-1,3,5-triazin-2-yl)thio)benzonitrile

ID: ALA4588004

PubChem CID: 155567351

Max Phase: Preclinical

Molecular Formula: C12H9BrN4O2S

Molecular Weight: 353.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nc(OC)nc(Sc2ccc(Br)cc2C#N)n1

Standard InChI:  InChI=1S/C12H9BrN4O2S/c1-18-10-15-11(19-2)17-12(16-10)20-9-4-3-8(13)5-7(9)6-14/h3-5H,1-2H3

Standard InChI Key:  LGWJYDSWIJXGGM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.5284  -10.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272  -11.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353  -12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -11.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9421  -10.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335  -10.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -9.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286   -8.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482  -10.5223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3575  -10.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3572  -11.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0657  -12.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728  -11.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7671  -10.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581  -10.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718  -10.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1824  -10.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683  -12.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3620  -13.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192  -12.1647    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
  6  7  1  0
  7  8  3  0
  5  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
 16 17  1  0
 12 18  1  0
 18 19  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4588004

   ---

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: 353.20

Molecular Weight (Monoisotopic): 351.9630

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.39

References

1. Wu RJ, Zhou KX, Yang H, Song GQ, Li YH, Fu JX, Zhang X, Yu SJ, Wang LZ, Xiong LX, Niu CW, Song FH, Yang H, Wang JG..  (2019)  Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives.,  167  [PMID:30784880] [10.1016/j.ejmech.2019.02.002]

Source

Source(1):

• Scientific Literature