TRODUSQUEMINE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: KKC12PIF16

Structure
InChI Key WUJVPODXELZABP-FWJXURDUSA-N
Smile CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](NCCCNCCCCNCCCN)C[C@@H]1C[C@H]3O)OS(=O)(=O)O
InChI
InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H72N4O5S
Molecular Weight 685.07
AlogP 5.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 20.0
Polar Surface Area 145.94
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 1000-1300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Obesity 1 D009765 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 186139-09-3
ChEMBL CHEMBL508583
DrugBank DB06333
FDA SRS KKC12PIF16
Guide to Pharmacology 9733
PubChem 9917968
SureChEMBL SCHEMBL2876305
ZINC ZINC000049833385
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