benzo[c][1,2,5]thiadiazole-4-carboxylic acid

ID: ALA5287718

Max Phase: Preclinical

Molecular Formula: C7H4N2O2S

Molecular Weight: 180.19

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc2nsnc12

Standard InChI:  InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)9-12-8-5/h1-3H,(H,10,11)

Standard InChI Key:  ZGDGZMOKXTUMEV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0781   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -0.6206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    0.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
  7  9  1  0
  2 10  2  0
 10 11  1  0
 11 12  1  0
  1 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287718

   ---

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: 180.19

Molecular Weight (Monoisotopic): 179.9993

AlogP: 1.39

#Rotatable Bonds: 1

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 1.77

CX LogD: -1.62

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: -1.43

References

1. Voss S, Nitsche C..  (2021)  Targeting the protease of West Nile virus.,  12  (8.0): [PMID:34458734] [10.1039/D1MD00080B]

Source

Source(1):

• Scientific Literature