Details of the Drug

General Information of Drug (ID: DMXB95R)

Drug Name
IC261
Synonyms IC-261; IC 261
Indication
Disease Entry ICD 11 Status REF
Pancreatic cancer 2C10 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.3
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H17NO4
IUPAC Name
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
Canonical SMILES
COC1=CC(=C(C(=C1)OC)/C=C/2\\C3=CC=CC=C3NC2=O)OC
InChI
InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
InChIKey
JBJYTZXCZDNOJW-JLHYYAGUSA-N
Cross-matching ID
PubChem CID
5288600
ChEBI ID
CHEMBL489156
DrugBank ID
DB03083
TTD ID
D0UN8H
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Casein kinase I alpha (CSNK1A1) TTFQEMX KC1A_HUMAN Inhibitor [2]
Casein kinase I delta (CSNK1D) TTH30UI KC1D_HUMAN Inhibitor [2]
Casein kinase I epsilon (CSNK1E) TTA8PLI KC1E_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 Crystal structure of a conformation-selective casein kinase-1 inhibitor. J Biol Chem. 2000 Jun 30;275(26):20052-60.