SID24707890

ID: ALA1603369

PubChem CID: 11834388

Max Phase: Preclinical

Molecular Formula: C10H10N2O3S

Molecular Weight: 238.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)n2ccc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C10H10N2O3S/c1-8-2-4-9(5-3-8)16(14,15)12-7-6-10(13)11-12/h2-7H,1H3,(H,11,13)

Standard InChI Key:  QVZYEDXYUYQUKH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7658    0.8185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -0.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    4.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  7  1  0
  4  9  2  0
  5  6  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  7 11  1  0
  8 12  2  0
  9 12  1  0
 10 13  1  0
 11 14  2  0
 13 15  2  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603369

   Pcmd-CC-mcm-23

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: 238.27

Molecular Weight (Monoisotopic): 238.0412

AlogP: 0.72

#Rotatable Bonds: 2

Polar Surface Area: 71.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.02

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays