Details of the Drug

General Information of Drug (ID: DMNZSC1)

Drug Name
Candicidin
Synonyms
(23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Approved [1]
Therapeutic Class
Antibiotics
Affected Organisms
Various Fungus Species
ATC Code
G01AA04: Candicidin
G01AA: Antibiotics
G01A: ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G: GENITO URINARY SYSTEM AND SEX HORMONES
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1109.3
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C59H84N2O18
IUPAC Name
(23E,25E,27E,29E,31E,33E,35E)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)O)N)O
InChI
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1
InChIKey
OPGSFDUODIJJGF-JBUZINEHSA-N
Cross-matching ID
PubChem CID
10079874
ChEBI ID
CHEMBL3349
CAS Number
1403-17-4
UNII
48N2IYJ202
DrugBank ID
DB01152
TTD ID
D0I6IP
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fungal Cell membrane ergosterol (Fung CME) TTQKWA4 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drug information of Candicidin, 2008. eduDrugs.
2 Mode of Action of the Polyene Antibiotic Candicidin: Binding Factors in the Wall of Candida albicans