Details of the Drug

General Information of Drug (ID: DM1SLJ9)

Drug Name

AD-5075

Synonyms

2,4-Thiazolidinedione, 5-((4-(2-hydroxy-2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy)phenyl)methyl)-; AD 5075; 103788-05-2; 5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione; 2,4-Thiazolidinedione,5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]-; YVQKIDLSVHRBGZ-UHFFFAOYSA-N; [3H]AD5075; [3H]-AD5075; ACMC-20m6lh; AC1L2TSO; CHEMBL88496; SCHEMBL131888; GTPL2702; GTPL2701; CTK4A2384; AD5075; 5-(4-(2-(5-Methyl-2-phenyl-4-oxazolyl)-2-hydroxyethoxy)benzyl)-2,4-thiazolidinedione; [3H]AD-5075

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

424.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H20N2O5S
IUPAC Name: 5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Canonical SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)C(COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)O
InChI: InChI=1S/C22H20N2O5S/c1-13-19(23-21(29-13)15-5-3-2-4-6-15)17(25)12-28-16-9-7-14(8-10-16)11-18-20(26)24-22(27)30-18/h2-10,17-18,25H,11-12H2,1H3,(H,24,26,27)
InChIKey: YVQKIDLSVHRBGZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 128440
CAS Number: 103788-05-2
TTD ID: D0LB4T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Modulator	[2]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2701).
2	Thiazolidinediones produce a conformational change in peroxisomal proliferator-activated receptor-gamma: binding and activation correlate with antidiabetic actions in db/db mice. Endocrinology. 1996 Oct;137(10):4189-95.