NALFURAFINE

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Synonyms
Status
Molecule Category Free-form
ATC V03AX02
UNII XC41AVD567

Structure

InChI Key XGZZHZMWIXFATA-UEZBDDGYSA-N
Smiles CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32N2O5
Molecular Weight 476.57
AlogP 3.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 86.38
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
0.55-0.55 - - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
5.2 - - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
0.025-110 - - 0.17-170 40
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 0.17-96.5 -
Homo sapiens
0.025-110 - - 0.23-170 40
Mus musculus
- - - 0.43-51.3 -
Rattus norvegicus
0.5-5.2 - - 0.37 -

Related Entries

Cross References

Resources Reference
ChEBI 136019
ChEMBL CHEMBL267495
DrugBank DB13471
DrugCentral 4673
FDA SRS XC41AVD567
Guide to Pharmacology 1651
PubChem 6445230
SureChEMBL SCHEMBL10029279
ZINC ZINC000004393014
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