IBREXAFUNGERP CITRATE

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: M4NU2SDX3E

Structure
InChI Key WKIRTJACGBEXBZ-FQGZCCSZSA-N
Smile CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Candidiasis, Vulvovaginal 4 D002181 FDA

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4298168
FDA SRS M4NU2SDX3E
CONTENTS