β-FNA   Click here for help

GtoPdb Ligand ID: 1631

Synonyms: beta-funaltrexamine | naltrexone fumarate methyl ester
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 108.33
Molecular weight 454.21
XLogP 0.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C=CC(=O)NC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O
Isomeric SMILES COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
InChI Key PQKHESYTSKMWFP-WZJCLRDWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (2E)-3-{[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate
Synonyms Click here for help
beta-funaltrexamine | naltrexone fumarate methyl ester
Database Links Click here for help
BindingDB Ligand 50247803
CAS Registry No. 72782-05-9 (source: Scifinder)
ChEMBL Ligand CHEMBL473136
GtoPdb PubChem SID 135649986
PubChem CID 5311018
Search Google for chemical match using the InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N
Search Google for chemicals with the same backbone PQKHESYTSKMWFP
SynPHARM 3941 (in complex with μ receptor)
UniChem Compound Search for chemical match using the InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N
UniChem Connectivity Search for chemical match using the InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N