Details of the Drug

General Information of Drug (ID: DMEUV5R)

Drug Name
NU-8231
Synonyms NU-8231; SCHEMBL2454464; CHEMBL360944
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 467.9
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H26ClNO5
IUPAC Name
3-(4-chlorophenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-2-propylisoindol-1-one
Canonical SMILES
CCCN1C(=O)C2=CC=CC=C2C1(C3=CC=C(C=C3)Cl)OCC4=CC(=C(C(=C4)OC)O)OC
InChI
InChI=1S/C26H26ClNO5/c1-4-13-28-25(30)20-7-5-6-8-21(20)26(28,18-9-11-19(27)12-10-18)33-16-17-14-22(31-2)24(29)23(15-17)32-3/h5-12,14-15,29H,4,13,16H2,1-3H3
InChIKey
NDIKZCQEKGERHF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11648438
TTD ID
D0F1SN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cellular tumor antigen p53 (TP53) TT7SBF5 P53_HUMAN Inhibitor [1]
Mdm2 messenger RNA (MDM2 mRNA) TT9TE0O MDM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cellular tumor antigen p53 (TP53) DTT TP53 7.01E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Small-molecule inhibitors of the MDM2-p53 protein-protein interaction based on an isoindolinone scaffold. J Med Chem. 2006 Oct 19;49(21):6209-21.