SID103905289

ID: ALA2002553

PubChem CID: 135741685

Max Phase: Preclinical

Molecular Formula: C8H6N2O3S

Molecular Weight: 210.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nsc2[nH]cc(C(=O)O)c(=O)c12

Standard InChI:  InChI=1S/C8H6N2O3S/c1-3-5-6(11)4(8(12)13)2-9-7(5)14-10-3/h2H,1H3,(H,9,11)(H,12,13)

Standard InChI Key:  OVAOLAMUWIEEIO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.7846   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2  9  2  0
  3 13  2  0
  4 13  1  0
  5  8  1  0
  5 12  1  0
  6 11  2  0
  7  8  2  0
  7  9  1  0
  7 11  1  0
  9 10  1  0
 10 12  2  0
 10 13  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2002553

   ---

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: 210.21

Molecular Weight (Monoisotopic): 210.0099

AlogP: 0.99

#Rotatable Bonds: 1

Polar Surface Area: 83.05

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.99

CX Basic pKa: 0.89

CX LogP: 0.80

CX LogD: -1.58

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.73

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays