Details of the Drug

General Information of Drug (ID: DMSHORK)

Drug Name
3-(3,3-dimethyl-2-oxoindolin-5-yl)benzonitrile
Synonyms CHEMBL117187; 3-(3,3-dimethyl-2-oxoindolin-5-yl)benzonitrile; SCHEMBL3518135; BDBM50121164; 3,3-Dimethyl-5-(3-cyanophenyl)indoline-2-one
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) 262.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H14N2O
IUPAC Name
3-(3,3-dimethyl-2-oxo-1H-indol-5-yl)benzonitrile
Canonical SMILES
CC1(C2=C(C=CC(=C2)C3=CC=CC(=C3)C#N)NC1=O)C
InChI
InChI=1S/C17H14N2O/c1-17(2)14-9-13(6-7-15(14)19-16(17)20)12-5-3-4-11(8-12)10-18/h3-9H,1-2H3,(H,19,20)
InChIKey
WZZPSUKZMZKXTQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9903358
TTD ID
D0V4PL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Progesterone receptor (PGR) TTUV8G9 PRGR_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
Progesterone receptor (PGR) DTT PGR 3.26E-38 -3.79 -2.5
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and SAR of new pyrrole-oxindole progesterone receptor modulators leading to 5-(7-fluoro-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-... J Med Chem. 2008 Mar 27;51(6):1861-73.