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EHop 016   Click here for help

GtoPdb Ligand ID: 11061

Synonyms: EHop-016 | EHop016
Compound class: Synthetic organic
Comment: Rac inhibitor.

EHop 016 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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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 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 67.24
Molecular weight 430.25
XLogP 4.09
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 CCn1c2ccc(cc2c2c1cccc2)Nc1ccnc(n1)NCCCN1CCOCC1
Isomeric SMILES CCn1c2ccc(cc2c2c1cccc2)Nc1ccnc(n1)NCCCN1CCOCC1
InChI InChI=1S/C25H30N6O/c1-2-31-22-7-4-3-6-20(22)21-18-19(8-9-23(21)31)28-24-10-12-27-25(29-24)26-11-5-13-30-14-16-32-17-15-30/h3-4,6-10,12,18H,2,5,11,13-17H2,1H3,(H2,26,27,28,29)
InChI Key AFTZZRFCMOAFCR-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
4-N-(9-ethylcarbazol-3-yl)-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
Synonyms Click here for help
EHop-016 | EHop016
Database Links Click here for help
CAS Registry No. 1380432-32-5
ChEMBL Ligand CHEMBL3237589
GtoPdb PubChem SID 405560502
PubChem CID 51031035
Search Google for chemical match using the InChIKey AFTZZRFCMOAFCR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AFTZZRFCMOAFCR
UniChem Compound Search for chemical match using the InChIKey AFTZZRFCMOAFCR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AFTZZRFCMOAFCR-UHFFFAOYSA-N

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MedChemExpress
EHop-016 (links to external site)
Cat. No. HY-12810