4'-Methoxy-N-[3-(1H-tetrazol-5-yl)phenyl]biphenyl-4-sulfonamide

ID: ALA3731572

PubChem CID: 56942168

Max Phase: Preclinical

Molecular Formula: C20H17N5O3S

Molecular Weight: 407.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)cc2)cc1

Standard InChI:  InChI=1S/C20H17N5O3S/c1-28-18-9-5-14(6-10-18)15-7-11-19(12-8-15)29(26,27)23-17-4-2-3-16(13-17)20-21-24-25-22-20/h2-13,23H,1H3,(H,21,22,24,25)

Standard InChI Key:  ZHYZXZSYODRADO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    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
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   -6.5002    3.7446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4027    5.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1009    5.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996    5.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0543    5.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0521    4.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2954    3.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8298    3.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3731572

   4'-Methoxy-N-[3-(1H-tetrazol-5-yl)phenyl]biphenyl-4-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: 407.45

Molecular Weight (Monoisotopic): 407.1052

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 109.86

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 1.50

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.73

References

1.  (2012)  New compounds, 

2.  (2016)  Sulfonamide compounds, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data