ID: ALA1172425

Max Phase: Preclinical

Molecular Formula: C20H18N2O2S3

Molecular Weight: 414.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nc(SCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1

Standard InChI:  InChI=1S/C20H18N2O2S3/c1-25-20-21-17(26-12-14-8-4-2-5-9-14)16(19(23)24)18(22-20)27-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,23,24)

Standard InChI Key:  JQFMWAZMMYZMOM-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: 414.58

Molecular Weight (Monoisotopic): 414.0530

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa: 0.62

CX LogP: 6.70

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.93

References

1. Seto S, Okada K, Kiyota K, Isogai S, Iwago M, Shinozaki T, Kitamura Y, Kohno Y, Murakami K..  (2010)  Design, synthesis, and structure-activity relationship studies of novel 2,4,6-trisubstituted-5-pyrimidinecarboxylic acids as peroxisome proliferator-activated receptor gamma (PPARgamma) partial agonists with comparable antidiabetic efficacy to rosiglitazone.,  53  (13): [PMID:20527969] [10.1021/jm100443s]

Source

Source(1):

• Scientific Literature