2-(3-(4-(4-isopropoxyphenylsulfonyl)piperazin-1-yl)-5-(3-methoxyprop-1-ynyl)phenoxy)acetic acid

ID: ALA3959289

PubChem CID: 134155549

Max Phase: Preclinical

Molecular Formula: C25H30N2O7S

Molecular Weight: 502.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC#Cc1cc(OCC(=O)O)cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c1

Standard InChI:  InChI=1S/C25H30N2O7S/c1-19(2)34-22-6-8-24(9-7-22)35(30,31)27-12-10-26(11-13-27)21-15-20(5-4-14-32-3)16-23(17-21)33-18-25(28)29/h6-9,15-17,19H,10-14,18H2,1-3H3,(H,28,29)

Standard InChI Key:  ASVXPGATWJTQRF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.4198   -9.1459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8282   -8.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1839  -10.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827  -11.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3012  -10.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2507  -10.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9579  -10.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6662  -10.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9568   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4761  -10.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7655   -9.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   -9.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501   -9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  6 16  1  0
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 18 19  1  0
 18 20  2  0
 13  2  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  4 31  1  0
 31 32  3  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3959289

   ---

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: 502.59

Molecular Weight (Monoisotopic): 502.1774

AlogP: 2.45

#Rotatable Bonds: 9

Polar Surface Area: 105.61

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.52

CX Basic pKa: 0.92

CX LogP: 3.05

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.44

References

1.  (2012)  Sulfonamide derivative having PGD2 receptor antagonistic activity, 

Source

Source(1):

• Patent Bioactivity Data