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
DrugBank ID
DB03083
TTD ID
D0UN8H

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [3]
E3 ubiquitin-protein ligase Mdm2 (MDM2) OTOVXARF MDM2_HUMAN Gene/Protein Processing [3]
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.
3 Inhibition of casein kinase I delta alters mitotic spindle formation and induces apoptosis in trophoblast cells. Oncogene. 2005 Dec 1;24(54):7964-75. doi: 10.1038/sj.onc.1208941.