naloxone benzoylhydrazone   Click here for help

GtoPdb Ligand ID: 1664

Synonyms: nalbzoh
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 94.39
Molecular weight 445.2
XLogP 2.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN1CCC23C4(C1Cc1c3c(OC2C(=NNC(=O)c2ccccc2)CC4)c(cc1)O)O
Isomeric SMILES C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC4)c(cc1)O)O
InChI InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1
InChI Key AKXCFAYOTIEFOH-XTNAHFASSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(E)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ylidene]amino]benzamide
Synonyms Click here for help
nalbzoh
Database Links Click here for help
CAS Registry No. 119630-94-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1256836
GtoPdb PubChem SID 135650686
PubChem CID 9601084
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