nor-binaltorphimine   Click here for help

GtoPdb Ligand ID: 1642

Synonyms: nor-bni | norbinaltorphimine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 121.65
Molecular weight 661.32
XLogP 2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2CC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O)CC1CC1
Isomeric SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)CC1CC1
InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChI Key APSUXPSYBJVPPS-YAUKWVCOSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
nor-bni | norbinaltorphimine
Database Links Click here for help
BindingDB Ligand 81935
CAS Registry No. 105618-26-6 (source: Scifinder)
ChEMBL Ligand CHEMBL573214
GtoPdb PubChem SID 135650730
PubChem CID 5480230
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Wikipedia Norbinaltorphimine