[11C]-ORM-13070   Click here for help

GtoPdb Ligand ID: 13182

Synonyms: 11C-ORM-13070
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: [11C]-ORM-13070 is a PET tracer for visualising α2C-adrenoceptors in vivo [1].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 46.53
Molecular weight 355.43
XLogP 0.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES [11CH3]OCC1=CC=CN=C1N2CCN(CC2)C[C@@]3([H])COC4=C(C=CC=C4)O3
Isomeric SMILES [H][C@]1(CN2CCN(CC2)C3=NC=CC=C3CO[11CH3])COC4=C(O1)C=CC=C4
InChI InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1
InChI Key VGIYMYGMVXPMKV-GWDMYEQXSA-N
References
1. Arponen E, Helin S, Marjamäki P, Grönroos T, Holm P, Löyttyniemi E, Någren K, Scheinin M, Haaparanta-Solin M, Sallinen J et al.. (2014)
A PET Tracer for Brain α2C Adrenoceptors, (11)C-ORM-13070: Radiosynthesis and Preclinical Evaluation in Rats and Knockout Mice.
J Nucl Med, 55 (7): 1171-7. [PMID:24799619]
2. Lehto J, Hirvonen MM, Johansson J, Kemppainen J, Luoto P, Naukkarinen T, Oikonen V, Arponen E, Rouru J, Sallinen J et al.. (2015)
Validation of [(11) C]ORM-13070 as a PET tracer for alpha2c -adrenoceptors in the human brain.
Synapse, 69 (3): 172-81. [PMID:25530024]
3. Shahid M, Rinne JO, Scheinin M, Virta J, Marjamäki P, Solin O, Arponen E, Sallinen J, Kuokkanen K, Rouru J. (2020)
Application of the PET ligand [11C]ORM-13070 to examine receptor occupancy by the α2C-adrenoceptor antagonist ORM-12741: translational validation of target engagement in rat and human brain.
EJNMMI Res, 10 (1): 152. [PMID:33296042]