IBREXAFUNGERP CITRATE

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Synonyms
Status
Molecule Category Salt-form
UNII M4NU2SDX3E

Structure

InChI Key WKIRTJACGBEXBZ-FQGZCCSZSA-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.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C44H67N5O4.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H75N5O11
Molecular Weight 922.17
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

Cross References

Resources Reference
ChEMBL CHEMBL4298168
FDA SRS M4NU2SDX3E
CONTENTS