ID: ALA3982208

Max Phase: Preclinical

Molecular Formula: C28H31N3O7S

Molecular Weight: 553.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4)c(OCC(=O)O)c3)CC2)cc1

Standard InChI:  InChI=1S/C28H31N3O7S/c1-20(2)38-23-9-11-24(12-10-23)39(35,36)31-16-14-30(15-17-31)22-8-13-25(26(18-22)37-19-27(32)33)28(34)29-21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,32,33)

Standard InChI Key:  BEXZZKBRANZIJB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 553.64

Molecular Weight (Monoisotopic): 553.1883

AlogP: 3.70

#Rotatable Bonds: 10

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: 3.52

CX Basic pKa:

CX LogP: 3.79

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.76

References

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

Source

Source(1):

• Patent Bioactivity Data