Details of the Drug

General Information of Drug (ID: DMS8MBI)

Drug Name
Isopropyl 3-(phenylthio)-1H-indole-2-carboxylate
Synonyms SCHEMBL5812186
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): 1 Molecular Weight (mw) 311.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17NO2S
IUPAC Name
propan-2-yl 3-phenylsulfanyl-1H-indole-2-carboxylate
Canonical SMILES
CC(C)OC(=O)C1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3
InChI
InChI=1S/C18H17NO2S/c1-12(2)21-18(20)16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-16/h3-12,19H,1-2H3
InChIKey
CIEJDDRWESEPGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11630982
TTD ID
D08BLV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin (TUB) TTML2WA NOUNIPROTAC Inhibitor [1]
Tubulin beta (TUBB) TTYFKSZ NOUNIPROTAC 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
Tubulin (TUB) DTT NO-GeName 7.94E-02 0.35 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New arylthioindoles: potent inhibitors of tubulin polymerization. 2. Structure-activity relationships and molecular modeling studies. J Med Chem. 2006 Feb 9;49(3):947-54.