ID: ALA3966776

Max Phase: Preclinical

Molecular Formula: C20H25N3O6S

Molecular Weight: 435.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(OCC(=O)O)n3)CC2)cc1

Standard InChI:  InChI=1S/C20H25N3O6S/c1-15(2)29-16-6-8-17(9-7-16)30(26,27)23-12-10-22(11-13-23)18-4-3-5-19(21-18)28-14-20(24)25/h3-9,15H,10-14H2,1-2H3,(H,24,25)

Standard InChI Key:  NSKNOTNWUBNVGU-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: 435.50

Molecular Weight (Monoisotopic): 435.1464

AlogP: 1.84

#Rotatable Bonds: 8

Polar Surface Area: 109.27

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.01

CX Basic pKa: 4.75

CX LogP: 1.40

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.90

References

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

Source

Source(1):

• Patent Bioactivity Data