NNC269100   Click here for help

GtoPdb Ligand ID: 3513

Synonyms: NNC 269100 | NNC-269100
Compound class: Synthetic organic
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 3
Rotatable bonds 13
Topological polar surface area 85.94
Molecular weight 538.07
XLogP 5.13
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(NCCCc1cnc[nH]1)NCCCN(c1ccc(cn1)Br)Cc1ccc(c(c1)Cl)Cl
Isomeric SMILES O=C(NCCCc1cnc[nH]1)NCCCN(c1ccc(cn1)Br)Cc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C22H25BrCl2N6O/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)
InChI Key QJDXAQZNKZDALD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[3-[(5-bromopyridin-2-yl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(3H-imidazol-4-yl)propyl]urea
Synonyms Click here for help
NNC 269100 | NNC-269100
Database Links Click here for help
CAS Registry No. 199522-35-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1474351
GtoPdb PubChem SID 178100498
PubChem CID 5311371
Search Google for chemical match using the InChIKey QJDXAQZNKZDALD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QJDXAQZNKZDALD
Search UniChem for chemical match using the InChIKey QJDXAQZNKZDALD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QJDXAQZNKZDALD