Details of the Drug

General Information of Drug (ID: DMGUI51)

Drug Name

MSDC-0602

Synonyms

MSDC-0602; 1133819-87-0; MSDC 0602; 5-(4-(2-(3-methoxyphenyl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione; 2,4-Thiazolidinedione, 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-; YAUMOGALQJYOJQ-UHFFFAOYSA-N; SCHEMBL623654; AKOS027382993

Indication

Disease Entry	ICD 11	Status	REF
Type-2 diabetes	5A11	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

371.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H17NO5S
IUPAC Name: 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Canonical SMILES: COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
InChI: InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
InChIKey: YAUMOGALQJYOJQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25230266
CAS Number: 1133819-87-0
UNII: 81MXZ6QOBM
DrugBank ID: DB16028
TTD ID: D00AUX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Insulin receptor (INSR)	TTCBFJO	INSR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Type-2 diabetes

ICD Disease Classification

5A11

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Insulin receptor (INSR)	DTT	INSR	1.03E-05	0.26	0.66

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01280695) A Randomized, Double-Blind, Comparator- and Placebo-Controlled, Multiple-Dose Study to Evaluate the Safety, Tolerability and Efficacy of Three Dose Levels of MSDC-0602 in Type 2 Diabetic Patients. U.S. National Institutes of Health.
2	Insulin resistance and metabolic derangements in obese mice are ameliorated by a novel peroxisome proliferator-activated receptor gamma-sparing thiazolidinedione. J Biol Chem. 2012 Jul 6;287(28):23537-48.