ID: ALA3969800

Max Phase: Preclinical

Molecular Formula: C23H29N3O7S

Molecular Weight: 491.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O

Standard InChI:  InChI=1S/C23H29N3O7S/c1-16(2)33-18-5-7-19(8-6-18)34(30,31)26-12-10-25(11-13-26)17-4-9-20(23(29)24-3)21(14-17)32-15-22(27)28/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,29)(H,27,28)

Standard InChI Key:  FHZDWXSQNKRBSI-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: 491.57

Molecular Weight (Monoisotopic): 491.1726

AlogP: 1.81

#Rotatable Bonds: 9

Polar Surface Area: 125.48

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.66

CX Basic pKa: 0.26

CX LogP: 1.78

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.74

References

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

Source

Source(1):

• Patent Bioactivity Data