Details of the Drug

General Information of Drug (ID: DMRQ2G4)

Drug Name
US9359293, TB
Synonyms SCHEMBL18103198; CHEMBL3968962; BDBM234206; US9359293, TB
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 427.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H29N3O3S
IUPAC Name
phenyl N-[1-anilino-6-(butanethioylamino)-1-oxohexan-2-yl]carbamate
Canonical SMILES
CCCC(=S)NCCCCC(C(=O)NC1=CC=CC=C1)NC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C23H29N3O3S/c1-2-11-21(30)24-17-10-9-16-20(22(27)25-18-12-5-3-6-13-18)26-23(28)29-19-14-7-4-8-15-19/h3-8,12-15,20H,2,9-11,16-17H2,1H3,(H,24,30)(H,25,27)(H,26,28)
InChIKey
WGKXXIZEWYTERA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122580127
ChEBI ID
CHEMBL3968962
TTD ID
D0X9SE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NAD-dependent deacetylase sirtuin-2 (SIRT2) TTLKF5M SIR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Methods of treatment using modulators of SIRT2. US9359293.