MICAFUNGIN

Search structure
Synonyms:
Status: Approved (2005)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J02AX05
UNII: R10H71BSWG

Structure
InChI Key PIEUQSKUWLMALL-YABMTYFHSA-N
Smile CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1
InChI
InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H71N9O23S
Molecular Weight 1270.29
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
- 0.000149-0.2898 - - -
Enzyme
- 0.0108-0.0902 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 21000 - - -
Unclassified protein
- 16990 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Candidiasis 3 D002177 ClinicalTrials
Mycoses 3 D009181 ClinicalTrials
Candidiasis, Invasive 3 D058365 ClinicalTrials
Candidemia 3 D058387 ClinicalTrials
Candidiasis, Oral 3 D002180 ClinicalTrials
Aspergillosis 2 D001228 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Graft vs Host Disease 1 D006086 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 235114-32-6
ChEBI 600520
ChEMBL CHEMBL457547
DrugBank DB01141
FDA SRS R10H71BSWG
Human Metabolome Database HMDB15272
PharmGKB PA164781026
PubChem 477468
SureChEMBL SCHEMBL11893279
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