ID: ALA3973247

Max Phase: Preclinical

Molecular Formula: C21H25BrN2O6S

Molecular Weight: 513.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H25BrN2O6S/c1-15(2)30-17-4-6-18(7-5-17)31(27,28)24-11-9-23(10-12-24)16-3-8-19(22)20(13-16)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)

Standard InChI Key:  BBJFHAALTDEVGR-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: 513.41

Molecular Weight (Monoisotopic): 512.0617

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 96.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.06

CX Basic pKa: 1.04

CX LogP: 3.47

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.66

References

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

Source

Source(1):

• Patent Bioactivity Data