ID: ALA3959289

Max Phase: Preclinical

Molecular Formula: C25H30N2O7S

Molecular Weight: 502.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC#Cc1cc(OCC(=O)O)cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c1

Standard InChI:  InChI=1S/C25H30N2O7S/c1-19(2)34-22-6-8-24(9-7-22)35(30,31)27-12-10-26(11-13-27)21-15-20(5-4-14-32-3)16-23(17-21)33-18-25(28)29/h6-9,15-17,19H,10-14,18H2,1-3H3,(H,28,29)

Standard InChI Key:  ASVXPGATWJTQRF-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: 502.59

Molecular Weight (Monoisotopic): 502.1774

AlogP: 2.45

#Rotatable Bonds: 9

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: 3.52

CX Basic pKa: 0.92

CX LogP: 3.05

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.44

References

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

Source

Source(1):

• Patent Bioactivity Data