methyl 2-((4-nitrobenzo[c][1,2,5]thiadiazol-5-yl)thio)acetate

ID: ALA5279424

Max Phase: Preclinical

Molecular Formula: C9H7N3O4S2

Molecular Weight: 285.31

Names and Identifiers

Canonical SMILES:  COC(=O)CSc1ccc2nsnc2c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H7N3O4S2/c1-16-7(13)4-17-6-3-2-5-8(11-18-10-5)9(6)12(14)15/h2-3H,4H2,1H3

Standard InChI Key:  ZLJQPKOCDCXFEG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0811   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -0.6190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  2  0
  3  8  2  0
  8  9  1  0
  9  7  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 16  2  1  0
 16 17  1  0
 16 18  2  0
M  CHG  2  16   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5279424

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 285.31

Molecular Weight (Monoisotopic): 284.9878

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 95.22

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: -1.97

References

1. Buroni S, Makarov V, Scoffone VC, Trespidi G, Riccardi G, Chiarelli LR..  (2020)  The cell division protein FtsZ as a cellular target to hit cystic fibrosis pathogens.,  190  [PMID:32066012] [10.1016/j.ejmech.2020.112132]

Source

Source(1):

• Scientific Literature