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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2096623
CHEMBL2096623
Compound Name IOFLUPANE I 123
ChEMBL Synonyms DATSCAN | IOFLUPANE I-123 | IOFLUPANE (123I) | V09AB03 | IOFLUPANE I 123
Max Phase 4 (Approved)
Trade Names DATSCAN
Molecular Formula C18H23FINO2

Additional synonyms for CHEMBL2096623 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc([123I])cc3)N2CCCF
Standard InChI InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)1 ...
Download InChI
Standard InChI Key HXWLAJVUJSVENX-PUMJCJFRSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2096623

Molecule Features

CHEMBL2096623 compound icon
Drug Type:Natural Product Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2096623. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL4767 Vesicular acetylcholine transporter Homo sapiens 0.875
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.456
CHEMBL287 Sigma opioid receptor Homo sapiens 0.358



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.954
CHEMBL4767 Vesicular acetylcholine transporter Homo sapiens 0.821

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
431.3 431.0758 3.63 6 29.54 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.3 3.53 1.65 1 23 0.51

Structural Alerts

There are 6 structural alerts for CHEMBL2096623. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V09 - DIAGNOSTIC RADIOPHARMACEUTICALS
V09A - CENTRAL NERVOUS SYSTEM
V09AB - Iodine (123I) compounds
V09AB03 - iodine ioflupane (123I)

ChemSpider ChemSpider:HXWLAJVUJSVENX-PUMJCJFRSA-N
DailyMed ioflupane i-123

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2096623



Nikkaji J2.117.563C
PubChem 56928188
SureChEMBL SCHEMBL17876790

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HXWLAJVUJSVENX-PUMJCJFRSA-N spacer
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