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]
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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

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]

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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.