Details of the Drug

General Information of Drug (ID: DM0XUPK)

Drug Name

[125I]SB-236636

Synonyms

[125I]SB-236636; GTPL2710; (2S)-3-(4-{2-[(1,3-benzoxazol-2-yl)(methyl)amino]ethoxy}-3-(125I)iodophenyl)-2-ethoxypropanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

508.3

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H23IN2O5
IUPAC Name: (2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(125I)iodanylphenyl]-2-ethoxypropanoic acid
Canonical SMILES: CCO[C@@H](CC1=CC(=C(C=C1)OCCN(C)C2=NC3=CC=CC=C3O2)[125I])C(=O)O
InChI: InChI=1S/C21H23IN2O5/c1-3-27-19(20(25)26)13-14-8-9-17(15(22)12-14)28-11-10-24(2)21-23-16-6-4-5-7-18(16)29-21/h4-9,12,19H,3,10-11,13H2,1-2H3,(H,25,26)/t19-/m0/s1/i22-2
InChIKey: VMBRNDMISRCGGM-DYZOOXQFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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: 2710).
2	Identification of high-affinity binding sites for the insulin sensitizer rosiglitazone (BRL-49653) in rodent and human adipocytes using a radioiodinated ligand for peroxisomal proliferator-activated receptor gamma. J Pharmacol Exp Ther. 1998 Feb;284(2):751-9.