Details of the Drug

General Information of Drug (ID: DMSLNWA)

Drug Name
WAY-255348
Synonyms
WAY-255348; 872141-23-6; CHEMBL407848; WAY255348; KIOOLNRTWPFVHX-UHFFFAOYSA-N; GTPL8664; SCHEMBL1537222; BCP21063; ZINC29133439; BDBM50375827; WAY 255348; SB18886; KB-81484; 5-(7-fluoro-3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-methylpyrrole-2-carbonitrile
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.3
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H14FN3O
IUPAC Name
5-(7-fluoro-3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-methylpyrrole-2-carbonitrile
Canonical SMILES
CC1(C2=C(C(=CC(=C2)C3=CC=C(N3C)C#N)F)NC1=O)C
InChI
InChI=1S/C16H14FN3O/c1-16(2)11-6-9(7-12(17)14(11)19-15(16)21)13-5-4-10(8-18)20(13)3/h4-7H,1-3H3,(H,19,21)
InChIKey
KIOOLNRTWPFVHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11543746
ChEBI ID
CHEMBL407848
TTD ID
D0G5OV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_HUMAN Inhibitor [2]
Mineralocorticoid receptor (MR) TT26PHO MCR_HUMAN Inhibitor [2]
Progesterone receptor (PGR) TTUV8G9 PRGR_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Mineralocorticoid receptor (MR) DTT NR3C2 7.31E-01 -5.31E-04 -1.53E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8664).
2 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.