CASPOFUNGIN

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Synonyms
Status
Molecule Category Free-form
ATC J02AX04
UNII F0XDI6ZL63

Structure

InChI Key JYIKNQVWKBUSNH-OGZDCFRISA-N
Smiles 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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 0.24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus fumigatus
- 33-200 - - 20
Candida albicans
- 0.24-70 - - 30-30
Candida glabrata
- 50 - - -
Candida parapsilosis
- 200 - - -
Candida tropicalis
- 60 - - -
Cryptococcus neoformans
- 100-400 - - -
Cryptococcus neoformans var. grubii H99
- - - 170 -
Pichia kudriavzevii
- 100 - - -
Trichophyton mentagrophytes
- 200-300 - - -
Trichophyton rubrum
- 60 - - -

Cross References

Resources Reference
ChEMBL CHEMBL499808
FDA SRS F0XDI6ZL63
PharmGKB PA164743013
PubChem 16119814
SureChEMBL SCHEMBL6726364
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