ID: ALA3969111

Max Phase: Preclinical

Molecular Formula: C28H32N2O7S

Molecular Weight: 540.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(OCc4ccccc4)c(OCC(=O)O)c3)CC2)cc1

Standard InChI:  InChI=1S/C28H32N2O7S/c1-21(2)37-24-9-11-25(12-10-24)38(33,34)30-16-14-29(15-17-30)23-8-13-26(27(18-23)36-20-28(31)32)35-19-22-6-4-3-5-7-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,32)

Standard InChI Key:  BERKVDZPYQRXTQ-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: 540.64

Molecular Weight (Monoisotopic): 540.1930

AlogP: 4.03

#Rotatable Bonds: 11

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: 3.73

CX Basic pKa: 2.09

CX LogP: 4.12

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.41

References

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

Source

Source(1):

• Patent Bioactivity Data