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vevorisertib   Click here for help

GtoPdb Ligand ID: 12613

Synonyms: ARQ-751 | GLXC-26917
Compound class: Synthetic organic
Comment: Vevorisertib (GLXC-26917, and formerly ARQ-751) is an allosteric, pan-AKT inhibitor that was designed for anti-tumour potential. The vevorisertib programme was terminated (for business reasons).
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 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 115.91
Molecular weight 586.73
XLogP 1.67
No. Lipinski's rules broken 1

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 CC(=O)N(C)C1CCN(CC1)C2=CC=CC(=C2)C3=CC=C4C(=N3)N(C5=CC=C(C=C5)C6(CCC6)N)C(=N4)C7=CC=CN=C7N
Isomeric SMILES CC(=O)N(C)C1CCN(CC1)C2=CC=CC(=C2)C3=NC4=C(C=C3)N=C(N4C5=CC=C(C=C5)C6(CCC6)N)C7=C(N=CC=C7)N
InChI InChI=1S/C35H38N8O/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)
InChI Key NZDSLYATTDIDPH-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
N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-aminopyridin-3-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide
International Nonproprietary Names Click here for help
INN number INN
11383 vevorisertib
Synonyms Click here for help
ARQ-751 | GLXC-26917
Database Links Click here for help
CAS Registry No. 1416775-46-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL4802156
GtoPdb PubChem SID 479821403
PubChem CID 71138858
Search Google for chemical match using the InChIKey NZDSLYATTDIDPH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NZDSLYATTDIDPH
Search PubMed clinical trials vevorisertib
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Search PubMed titles/abstracts vevorisertib
UniChem Compound Search for chemical match using the InChIKey NZDSLYATTDIDPH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NZDSLYATTDIDPH-UHFFFAOYSA-N