2-(5-(4-(4-isopropoxyphenylsulfonyl)piperazin-1-yl)-2-(propylcarbamoyl)phenoxy)acetic acid

ID: ALA3966654

PubChem CID: 134150792

Max Phase: Preclinical

Molecular Formula: C25H33N3O7S

Molecular Weight: 519.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O

Standard InChI:  InChI=1S/C25H33N3O7S/c1-4-11-26-25(31)22-10-5-19(16-23(22)34-17-24(29)30)27-12-14-28(15-13-27)36(32,33)21-8-6-20(7-9-21)35-18(2)3/h5-10,16,18H,4,11-15,17H2,1-3H3,(H,26,31)(H,29,30)

Standard InChI Key:  WWWWXIYDYUUKGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   33.3191  -16.3892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.7275  -15.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0832  -18.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0820  -18.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.5655  -18.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8561  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3795  -20.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6699  -18.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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 18 20  2  0
 13  2  1  0
  2 21  1  0
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 22 23  1  0
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 27 28  1  0
 28 29  1  0
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  5 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3966654

   ---

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: 519.62

Molecular Weight (Monoisotopic): 519.2039

AlogP: 2.59

#Rotatable Bonds: 11

Polar Surface Area: 125.48

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.65

CX Basic pKa: 0.26

CX LogP: 2.65

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -1.79

References

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

Source

Source(1):

• Patent Bioactivity Data