Details of the Drug

General Information of Drug (ID: DMACH7K)

Drug Name
correolide
Synonyms Correolide; C13849; GTPL2555
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 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 (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(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
CC([C@]12COC(=O)C=C[C@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(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-/m0/s1
InChIKey
VKDXHXWBOARFPD-IHWRNOMOSA-N
Cross-matching ID
PubChem CID
11643509
ChEBI ID
CHEMBL34654
TTD ID
D05CDC
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 Blocker (channel blocker) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2555).
2 Identification and biochemical characterization of a novel nortriterpene inhibitor of the human lymphocyte voltage-gated potassium channel, Kv1.3. Biochemistry. 1999 Apr 20;38(16):4922-30.