Compound 245A   Click here for help

GtoPdb Ligand ID: 13558

Synonyms: example 10 [WO2005077950]
Compound class: Synthetic organic
Comment: Compound 245A is an hydroxycarboxylic acid receptor 2 (HCA2) agonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 73.8
Molecular weight 242.66
XLogP 1.47
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
Click here for help
Canonical SMILES CCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl
Isomeric SMILES C(CCC)N1C(NC(C=2NC(=NC12)Cl)=O)=O
InChI InChI=1S/C9H11ClN4O2/c1-2-3-4-14-6-5(11-8(10)12-6)7(15)13-9(14)16/h2-4H2,1H3,(H,11,12)(H,13,15,16)
InChI Key IWPBNHSYRXVLEI-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
3-butyl-8-chloro-3,7-dihydro-1H-purine-2,6-dione
Synonyms Click here for help
example 10 [WO2005077950]
Database Links Click here for help
ChEMBL Ligand CHEMBL3732182
GtoPdb PubChem SID 500839968
PubChem CID 59299562
Search Google for chemical match using the InChIKey IWPBNHSYRXVLEI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IWPBNHSYRXVLEI
UniChem Compound Search for chemical match using the InChIKey IWPBNHSYRXVLEI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IWPBNHSYRXVLEI-UHFFFAOYSA-N