Details of the Drug

General Information of Drug (ID: DMFT5N9)

Drug Name

[125I]7-azido-8-iodoketanserine

Synonyms

[125I]-7-azido-8-iodoketanserine (photoaffinity ligand); [125I]azidoiodoketanserin; [125I]AZIK

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)

560.3

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H20FIN6O3
IUPAC Name: 7-azido-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-8-(125I)iodanyl-1H-quinazoline-2,4-dione
Canonical SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=C(C(=C(C=C4)N=[N+]=[N-])[125I])NC3=O
InChI: InChI=1S/C22H20FIN6O3/c23-15-3-1-13(2-4-15)20(31)14-7-9-29(10-8-14)11-12-30-21(32)16-5-6-17(27-28-25)18(24)19(16)26-22(30)33/h1-6,14H,7-12H2,(H,26,33)/i24-2
InChIKey: OALSEJAYBSRMHM-XXFZXMJFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Synaptic vesicle amine transporter (SLC18A2)	TTNZRI3	VMAT2_HUMAN	Inhibitor	[2]

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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
Synaptic vesicle amine transporter (SLC18A2)	DTT	SLC18A2	2.69E-02	-0.04	-0.11

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: 4763).
2	Peptide mapping of the [125I]Iodoazidoketanserin and [125I]2-N-[(3'-iodo-4'-azidophenyl)propionyl]tetrabenazine binding sites for the synaptic vesicle monoamine transporter. J Biol Chem. 1997 Oct 10;272(41):26049-55.