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

ID: ALA3972788

PubChem CID: 134154521

Max Phase: Preclinical

Molecular Formula: C27H30N4O7S

Molecular Weight: 554.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(NC(=O)c4cccnc4)c(OCC(=O)O)c3)CC2)cc1

Standard InChI:  InChI=1S/C27H30N4O7S/c1-19(2)38-22-6-8-23(9-7-22)39(35,36)31-14-12-30(13-15-31)21-5-10-24(25(16-21)37-18-26(32)33)29-27(34)20-4-3-11-28-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,34)(H,32,33)

Standard InChI Key:  WSFKXTJEXGHTGR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3972788

   ---

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: 554.63

Molecular Weight (Monoisotopic): 554.1835

AlogP: 3.10

#Rotatable Bonds: 10

Polar Surface Area: 138.37

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.13

CX Basic pKa: 3.74

CX LogP: 1.93

CX LogD: -0.83

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.91

References

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

Source

Source(1):

• Patent Bioactivity Data