SCO-267   Click here for help

GtoPdb Ligand ID: 11532

Synonyms: SCO267
Compound class: Synthetic organic
Comment: SCO-267 is a GPR40 full agonist [1]. Agonist activation of GPR40 (which stimulates secretion of insulin and incretin) is considered to be an attractive mechanism for promoting glycemic control in the treatment of type 2 diabetes mellitus.
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 7
Hydrogen bond donors 1
Rotatable bonds 14
Topological polar surface area 105.09
Molecular weight 614.35
XLogP 7.42
No. Lipinski's rules broken 2
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 COc1ccc(c(c1)N1CCC(CC1)COc1nccc(c1)[C@H](C1CC1)CC(=O)O)C(=O)N(c1cccc(n1)C)CC(C)(C)C
Isomeric SMILES COc1ccc(c(c1)N1CCC(CC1)COc1nccc(c1)[C@H](C1CC1)CC(=O)O)C(=O)N(c1cccc(n1)C)CC(C)(C)C
InChI InChI=1S/C36H46N4O5/c1-24-7-6-8-32(38-24)40(23-36(2,3)4)35(43)29-12-11-28(44-5)20-31(29)39-17-14-25(15-18-39)22-45-33-19-27(13-16-37-33)30(21-34(41)42)26-9-10-26/h6-8,11-13,16,19-20,25-26,30H,9-10,14-15,17-18,21-23H2,1-5H3,(H,41,42)/t30-/m0/s1
InChI Key VVRXREQIOCYUKN-PMERELPUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methylpyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]pyridin-4-yl]propanoic acid
Synonyms Click here for help
SCO267
Database Links Click here for help
GtoPdb PubChem SID 441604904
PubChem CID 90479828
Search Google for chemical match using the InChIKey VVRXREQIOCYUKN-PMERELPUSA-N
Search Google for chemicals with the same backbone VVRXREQIOCYUKN
UniChem Compound Search for chemical match using the InChIKey VVRXREQIOCYUKN-PMERELPUSA-N
UniChem Connectivity Search for chemical match using the InChIKey VVRXREQIOCYUKN-PMERELPUSA-N