INULINE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key NNDHDYDFEDRMGH-ZPGZUGTNSA-N
Smile CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C13)[C@@H](OC)C24
InChI
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28?,29+,30-,31+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H46N2O8
Molecular Weight 586.73
AlogP 1.72
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 132.94
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
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Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL359227
CONTENTS