N-3-(1H-Tetrazol-5-yl)phenyl]biphenyl-3-sulfonamide

ID: ALA3729559

PubChem CID: 56943089

Max Phase: Preclinical

Molecular Formula: C19H15N5O2S

Molecular Weight: 377.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ccccc2)c1

Standard InChI:  InChI=1S/C19H15N5O2S/c25-27(26,18-11-5-8-15(13-18)14-6-2-1-3-7-14)22-17-10-4-9-16(12-17)19-20-23-24-21-19/h1-13,22H,(H,20,21,23,24)

Standard InChI Key:  FRGRLULPHNFQGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.5548   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -6.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -5.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914   -3.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3908   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  9 11  1  0
 11 12  2  0
 12 13  1  0
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 14 15  1  0
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  2 16  1  0
 16 17  2  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729559

   N-[3-(1H-Tetrazol-5-yl)phenyl]biphenyl-3-sulfonamide

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: 377.43

Molecular Weight (Monoisotopic): 377.0946

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 100.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 1.64

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.95

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data