NDT9513727   Click here for help

GtoPdb Ligand ID: 9746

Synonyms: NDT 9513727 | NDT-9513727
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NDT9513727 is a non-peptide inverse agonist of C5aR1 [1].
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species

NDT9513727 is commercially available from our sponsors

2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 57.98
Molecular weight 573.26
XLogP 8.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help

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.

✖
Canonical SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
Isomeric SMILES CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(nc1c1ccccc1)c1ccccc1
InChI InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
InChI Key ITACCRHKSPSKKL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N,N-bis(1,3-benzodioxol-5-ylmethyl)-1-[3-butyl-2,5-di(phenyl)imidazol-4-yl]methanamine
Synonyms Click here for help
NDT 9513727 | NDT-9513727
Database Links Click here for help
Specialist databases
GPCRdb Ligand NDT9513727
Other databases
CAS Registry No. 439571-48-9
GtoPdb PubChem SID 354702219
PubChem CID 10210160
RCSB PDB Ligand 9P2
Search Google for chemical match using the InChIKey ITACCRHKSPSKKL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ITACCRHKSPSKKL
UniChem Compound Search for chemical match using the InChIKey ITACCRHKSPSKKL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ITACCRHKSPSKKL-UHFFFAOYSA-N

Product suppliers

View disclaimer

Sponsored products disclaimer

Product supplier links are provided as a service to assist in identifying commercial suppliers of reagents that are mentioned on the IUPHAR/BPS Guide to PHARMACOLOGY database website, and do not imply their endorsement by NC-IUPHAR.

Links are provided in return for sponsorship, used to fund improvements to this database. The sponsorship account is managed and audited by the University of Edinburgh, a charitable body registered in Scotland, SC005336. If you are interested in sponsoring the database, please contact us.

✖

Tocris
NDT 9513727 (links to external site)
Cat. No. 3333