nalfurafine   Click here for help

GtoPdb Ligand ID: 1651

Synonyms: TRK 820 | TRK820
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 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 86.38
Molecular weight 476.23
XLogP 1.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN(C1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O)C(=O)C=Cc1ccoc1
Isomeric SMILES CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1
InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
InChI Key XGZZHZMWIXFATA-UEZBDDGYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
International Nonproprietary Names Click here for help
INN number INN
8209 nalfurafine
Synonyms Click here for help
TRK 820 | TRK820
Database Links Click here for help
BindingDB Ligand 50325534
CAS Registry No. 152657-84-6 (source: Scifinder)
ChEMBL Ligand CHEMBL267495
DrugCentral Ligand 4673
GtoPdb PubChem SID 135651282
PubChem CID 6445230
Search Google for chemical match using the InChIKey XGZZHZMWIXFATA-UEZBDDGYSA-N
Search Google for chemicals with the same backbone XGZZHZMWIXFATA
Search PubMed clinical trials nalfurafine
Search PubMed titles nalfurafine
Search PubMed titles/abstracts nalfurafine
Search UniChem for chemical match using the InChIKey XGZZHZMWIXFATA-UEZBDDGYSA-N
Search UniChem for chemicals with the same backbone XGZZHZMWIXFATA
Wikipedia Nalfurafine