ICARITIN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: UFE666UELY

Structure
InChI Key TUUXBSASAQJECY-UHFFFAOYSA-N
Smile COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChI
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O6
Molecular Weight 368.39
AlogP 4.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 100.13
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 2200 - - -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 64490 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 42-42

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 118525-40-9
ChEMBL CHEMBL498485
DrugBank DB12672
EPA CompTox DTXSID00152154
FDA SRS UFE666UELY
Human Metabolome Database HMDB0139407
PubChem 5318980
SureChEMBL SCHEMBL4223542
ZINC ZINC000014762797
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