ID: ALA3963140

Max Phase: Preclinical

Molecular Formula: C24H28N4O7S

Molecular Weight: 516.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nnc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(OC(C)C)cc4)CC3)cc2OCC(=O)O)o1

Standard InChI:  InChI=1S/C24H28N4O7S/c1-16(2)34-19-5-7-20(8-6-19)36(31,32)28-12-10-27(11-13-28)18-4-9-21(24-26-25-17(3)35-24)22(14-18)33-15-23(29)30/h4-9,14,16H,10-13,15H2,1-3H3,(H,29,30)

Standard InChI Key:  YHVRAUCNMIEKHF-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: 516.58

Molecular Weight (Monoisotopic): 516.1679

AlogP: 2.81

#Rotatable Bonds: 9

Polar Surface Area: 135.30

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa: 0.13

CX LogP: 1.83

CX LogD: -1.24

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.75

References

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

Source

Source(1):

• Patent Bioactivity Data