ICARIIN

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: VNM47R2QSQ

Structure
InChI Key TZJALUIVHRYQQB-XLRXWWTNSA-N
Smile COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40O15
Molecular Weight 676.67
AlogP 0.07
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 238.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
- 5900 - - -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6C
- - - - 45
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 26440 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 127

Indications

Mesh Heading Maximum Phase Reference
Bipolar Disorder; Disease; Substance-Related Disorders Phase 3 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 489-32-7
ChEBI 78420
ChEMBL CHEMBL553204
DrugBank DB12052
FDA SRS VNM47R2QSQ
KEGG C17555
PubChem 5318997
SureChEMBL SCHEMBL312615
ZINC ZINC000003960893
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