ID: ALA3526244

Max Phase: Preclinical

Molecular Formula: C19H20N2O4S

Molecular Weight: 372.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(COc3ccc(CC(S)C(=O)O)cc3)n(C)c2c1

Standard InChI:  InChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23)

Standard InChI Key:  LHOKNZIAHNCXDL-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: 372.45

Molecular Weight (Monoisotopic): 372.1144

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.81

CX Basic pKa: 4.73

CX LogP: 2.22

CX LogD: 0.02

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.85

References

1. Uchiyama M, Koda H, Fischer T, Mueller J, Yamamura N, Oguchi M, Iwabuchi H, Okazaki O, Izumi T..  (2011)  In vitro metabolism of rivoglitazone, a novel peroxisome proliferator-activated receptor γ agonist, in rat, monkey, and human liver microsomes and freshly isolated hepatocytes.,  39  (7): [PMID:21511943] [10.1124/dmd.111.038729]

2. Uchiyama M, Iwabuchi H, Tsuruta F, Abe K, Takahashi M, Koda H, Oguchi M, Okazaki O, Izumi T..  (2011)  Pharmacokinetics, metabolism, and disposition of rivoglitazone, a novel peroxisome proliferator-activated receptor γ agonist, in rats and monkeys.,  39  (4): [PMID:21177486] [10.1124/dmd.110.036194]

Source

Source(1):

• Scientific Literature