Details of the Drug

General Information of Drug (ID: DM5ISQK)

Drug Name
Correloid
Synonyms Correloid; CHEMBL362198
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 788.8
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C40H52O16
IUPAC Name
methyl (2R,3S,4R,5R,8R,11R,15S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-[(1R)-1-acetyloxyethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
Canonical SMILES
C[C@H]([C@]12COC(=O)C=CC1[C@@]3(CCC4[C@@](C3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6C5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19-,25?,26?,28+,29?,30-,31+,32-,33+,35+,36+,37-,38-,39-,40?/m1/s1
InChIKey
VKDXHXWBOARFPD-MDAQDJAWSA-N
Cross-matching ID
PubChem CID
44389018
ChEBI ID
CHEMBL362198
TTD ID
D0CI6E
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv1.3 (KCNA3) TTY3UE6 KCNA3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Potent Kv1.3 inhibitors from correolide-modification of the C18 position. Bioorg Med Chem Lett. 2005 Jan 17;15(2):447-51.