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

ID: ALA3986455

PubChem CID: 59232335

Max Phase: Preclinical

Molecular Formula: C24H27N3O7S

Molecular Weight: 501.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cocn4)c(OCC(=O)O)c3)CC2)cc1

Standard InChI:  InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-11-9-26(10-12-27)18-3-8-21(22-14-32-16-25-22)23(13-18)33-15-24(28)29/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,28,29)

Standard InChI Key:  YXUHWUUHJFUDQO-UHFFFAOYSA-N

Molfile:  

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  5 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986455

   2-[2-(1,3-Oxazol-4-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

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: 501.56

Molecular Weight (Monoisotopic): 501.1570

AlogP: 3.10

#Rotatable Bonds: 9

Polar Surface Area: 122.41

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.12

CX Basic pKa: 0.77

CX LogP: 2.68

CX LogD: -0.41

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Patent Bioactivity Data