IBREXAFUNGERP

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII A92JFM5XNU

Structure

InChI Key BODYFEUFKHPRCK-ZCZMVWJSSA-N
Smiles CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChI
InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H67N5O4
Molecular Weight 730.05
AlogP 8.62
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 125.38
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 53.0

Pharmacology

Mechanism of Action Action Reference
1,3-beta-glucan synthase inhibitor INHIBITOR PubMed PubMed

Cross References

Resources Reference
ChEMBL CHEMBL4297513
DrugBank DB12471
FDA SRS A92JFM5XNU
SureChEMBL SCHEMBL3479266
CONTENTS