Details of the Drug

General Information of Drug (ID: DMEKGZS)

Drug Name

[125I]EXP985

Synonyms

[125I]-EXP985

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

665.9

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H27ClIN7O2
IUPAC Name: 5-chloro-N-[2-(4-hydroxy-3-(125I)iodanylphenyl)ethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
Canonical SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)NCCC5=CC(=C(C=C5)O)[125I])Cl
InChI: InChI=1S/C29H27ClIN7O2/c1-2-5-25-33-27(30)26(29(40)32-15-14-18-10-13-24(39)23(31)16-18)38(25)17-19-8-11-20(12-9-19)21-6-3-4-7-22(21)28-34-36-37-35-28/h3-4,6-13,16,39H,2,5,14-15,17H2,1H3,(H,32,40)(H,34,35,36,37)/i31-2
InChIKey: WMCDNTWPKXBICS-DYSJZCPFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-1 (AGTR1)	TT8DBY3	AGTR1_HUMAN	Antagonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin II receptor type-1 (AGTR1)	DTT	AGTR1	8.95E-01	1.34E-02	0.07

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 3942).
2	[125I]EXP985: a highly potent and specific nonpeptide radioligand antagonist for the AT1 angiotensin receptor. Biochem Biophys Res Commun. 1992 Nov 16;188(3):1030-9.