Details of the Drug

General Information of Drug (ID: DM6XGFE)

Drug Name
NC1153
Indication
Disease Entry ICD 11 Status REF
Renal transplantation NE84 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 296.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H36N2O
IUPAC Name
2,12-bis[(dimethylamino)methyl]cyclododecan-1-one
Canonical SMILES
CN(C)CC1CCCCCCCCCC(C1=O)CN(C)C
InChI
InChI=1S/C18H36N2O/c1-19(2)14-16-12-10-8-6-5-7-9-11-13-17(18(16)21)15-20(3)4/h16-17H,5-15H2,1-4H3
InChIKey
HRQRILLGGNNYSD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
373395
TTD ID
D0P1BK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Renal transplantation
ICD Disease Classification NE84
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Janus kinase 3 (JAK-3) DTT JAK3 4.94E-03 0.28 1.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Immunotherapy for De Novo renal transplantation: what's in the pipeline Drugs. 2006;66(13):1665-84.
2 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.