CASPOFUNGIN

Search structure
Synonyms:
Status: Approved (2001)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J02AX04
UNII: F0XDI6ZL63

Structure
InChI Key JYIKNQVWKBUSNH-OGZDCFRISA-N
Smile CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChI
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H88N10O15
Molecular Weight 1093.33
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 0.000296-0.3696 - - -
Enzyme
- 0.0003-0.0805 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 6000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Mycoses 3 D009181 ClinicalTrials
Candidiasis, Invasive 3 D058365 ClinicalTrials
Candidemia 3 D058387 ClinicalTrials
Candidiasis 3 D002177 ClinicalTrials
Infections 3 D007239 ClinicalTrials
Candidiasis, Oral 3 D002180 ClinicalTrials
Aspergillosis 2 D001228 ClinicalTrials
Wounds and Injuries 2 D014947 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 162808-62-0
ChEBI 474180
ChEMBL CHEMBL499808
DrugBank DB00520
FDA SRS F0XDI6ZL63
PharmGKB PA164743013
PubChem 2826718
SureChEMBL SCHEMBL6726364
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