compound 9 [PMID: 1992149]   Click here for help

GtoPdb Ligand ID: 2984

Synonyms: compound 10b [PMID: 1597859] [2]
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 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 120.84
Molecular weight 440.19
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(CC(C=Cc1c(nn(c1c1ccc(cc1)F)c1cnccn1)C(C)C)O)CC(=O)O
Isomeric SMILES O[C@H](C[C@@H](/C=C/c1c(nn(c1c1ccc(cc1)F)c1cnccn1)C(C)C)O)CC(=O)O
InChI InChI=1S/C23H25FN4O4/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32)/b8-7+/t17-,18-/m1/s1
InChI Key DPRJPRMZJGWLHY-HNGSOEQISA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 10b [PMID: 1597859] [2]
Database Links Click here for help
ChEMBL Ligand CHEMBL3039788
GtoPdb PubChem SID 135649772
PubChem CID 14851316
Search Google for chemical match using the InChIKey DPRJPRMZJGWLHY-HNGSOEQISA-N
Search Google for chemicals with the same backbone DPRJPRMZJGWLHY
UniChem Compound Search for chemical match using the InChIKey DPRJPRMZJGWLHY-HNGSOEQISA-N
UniChem Connectivity Search for chemical match using the InChIKey DPRJPRMZJGWLHY-HNGSOEQISA-N