compound 24dd [PMID: 20684603]   Click here for help

GtoPdb Ligand ID: 8550

Compound class: Synthetic organic
Comment: This compound is a selective inhibitor of dipeptidyl-peptidase 4 (DPP4) [1].
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 7
Topological polar surface area 98.2
Molecular weight 454.11
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NCc1c(C)nc2n(c1c1ccc(cc1Cl)Cl)cc(n2)C(=O)NCCc1ccccn1
Isomeric SMILES NCc1c(C)nc2n(c1c1ccc(cc1Cl)Cl)cc(n2)C(=O)NCCc1ccccn1
InChI InChI=1S/C22H20Cl2N6O/c1-13-17(11-25)20(16-6-5-14(23)10-18(16)24)30-12-19(29-22(30)28-13)21(31)27-9-7-15-4-2-3-8-26-15/h2-6,8,10,12H,7,9,11,25H2,1H3,(H,27,31)
InChI Key JGJABGSOYWQCSC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1215376
GtoPdb PubChem SID 252166751
PubChem CID 46900258
Search Google for chemical match using the InChIKey JGJABGSOYWQCSC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JGJABGSOYWQCSC
Search UniChem for chemical match using the InChIKey JGJABGSOYWQCSC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JGJABGSOYWQCSC