SID17388805

ID: ALA1566888

Cas Number: 97675-28-0

PubChem CID: 8479

Product Number: W10604, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H7NO3S

Molecular Weight: 173.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(S(=O)(=O)O)cc1

Standard InChI:  InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

Standard InChI Key:  HVBSAKJJOYLTQU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.6371   -0.6987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  2  0
  1  6  1  0
  5  9  1  0
  6  7  2  0
  6  8  1  0
  7 10  1  0
  8 11  2  0
  9 10  2  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1566888

   Sulfanilic acid

2. Alternative Forms:

   

   ALA1566888

   4-Amino-benzenesulfonic acid monosodium salt

Molecule Features

Natural Product: Yes

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: 173.19

Molecular Weight (Monoisotopic): 173.0147

AlogP: 0.52

#Rotatable Bonds: 1

Polar Surface Area: 80.39

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -3.39

CX Basic pKa: 2.92

CX LogP: 0.10

CX LogD: -2.05

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.48

Np Likeness Score: -0.50

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Iqbal J, Saeed A, Raza R, Matin A, Hameed A, Furtmann N, Lecka J, Sévigny J, Bajorath J..  (2013)  Identification of sulfonic acids as efficient ecto-5'-nucleotidase inhibitors.,  70  [PMID:24215819] [10.1016/j.ejmech.2013.10.053]

4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

5. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6