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LP-360924   Click here for help

GtoPdb Ligand ID: 8773

Compound class: Synthetic organic
Comment: LP-360924 is reported as a surrogate agonist of GPR139 [1]. LP-360924 and the GPR139 antagonist LP-471756 are useful tool compounds for further investigation of GPR139 function.
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 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 12
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 171.65
Molecular weight 562.22
XLogP 2.4
No. Lipinski's rules broken 2

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 COCCCNc1nc(Nc2nc(c(s2)C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)nc(n1)OC
Isomeric SMILES COCCCNc1nc(Nc2nc(c(s2)C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)nc(n1)OC
InChI InChI=1S/C26H30N10O3S/c1-38-17-7-12-27-22-31-23(33-25(32-22)39-2)34-26-30-19(18-8-4-3-5-9-18)20(40-26)21(37)35-13-15-36(16-14-35)24-28-10-6-11-29-24/h3-6,8-11H,7,12-17H2,1-2H3,(H2,27,30,31,32,33,34)
InChI Key OIRCJRUZRVLDFA-UHFFFAOYSA-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
6-methoxy-N2-(3-methoxypropyl)-N4-{4-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-yl}-1,3,5-triazine-2,4-diamine
Database Links Click here for help
Specialist databases
GPCRdb Ligand LP-360924
Other databases
GtoPdb PubChem SID 252827431
PubChem CID 91938092
Search Google for chemical match using the InChIKey OIRCJRUZRVLDFA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OIRCJRUZRVLDFA
UniChem Compound Search for chemical match using the InChIKey OIRCJRUZRVLDFA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OIRCJRUZRVLDFA-UHFFFAOYSA-N