RO5256390   Click here for help

GtoPdb Ligand ID: 10722

Synonyms: RO 5256390 | RO-5256390
PDB Ligand
Compound class: Synthetic organic
Comment: RO5256390 is an orally available partial agonist that targets trace amine-associated receptor 1 (TAAR1).

RO5256390 is commercially available from our sponsors

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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Click here for structure editor
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 Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). 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 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 47.61
Molecular weight 194.09
XLogP 1.64
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES Cc1c([C@H]2COC(=N2)N)cccc1F
Isomeric SMILES Cc1c([C@H]2COC(=N2)N)cccc1F
InChI InChI=1S/C10H11FN2O/c1-6-7(3-2-4-8(6)11)9-5-14-10(12)13-9/h2-4,9H,5H2,1H3,(H2,12,13)/t9-/m1/s1
InChI Key IOHOUWIYOVWGHV-SECBINFHSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-(3-fluoro-2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine
Synonyms Click here for help
RO 5256390 | RO-5256390
Database Links Click here for help
Specialist databases
GPCRdb Ligand RO5256390
Other databases
CAS Registry No. 1357266-05-7
ChEMBL Ligand CHEMBL3781694
GtoPdb PubChem SID 405067315
PubChem CID 56835991
RCSB PDB Ligand A1D8X
Search Google for chemical match using the InChIKey IOHOUWIYOVWGHV-SECBINFHSA-N
Search Google for chemicals with the same backbone IOHOUWIYOVWGHV
UniChem Compound Search for chemical match using the InChIKey IOHOUWIYOVWGHV-SECBINFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey IOHOUWIYOVWGHV-SECBINFHSA-N

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MedChemExpress
RO5263397 (links to external site)
Cat. No. HY-108015