Details of the Drug

General Information of Drug (ID: DM0NIB5)

Drug Name
US9359293, TM
Synonyms SCHEMBL18103197; CHEMBL3940508; BDBM234208; US9359293, TM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 567.8
Logarithm of the Partition Coefficient (xlogp) 9.7
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C33H49N3O3S
IUPAC Name
phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
Canonical SMILES
CCCCCCCCCCCCCC(=S)NCCCCC(C(=O)NC1=CC=CC=C1)NC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C33H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-31(40)34-27-20-19-25-30(32(37)35-28-21-14-12-15-22-28)36-33(38)39-29-23-16-13-17-24-29/h12-17,21-24,30H,2-11,18-20,25-27H2,1H3,(H,34,40)(H,35,37)(H,36,38)
InChIKey
KNGBKXOOWUXHDK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71533676
ChEBI ID
CHEMBL3940508
TTD ID
D0MW0K
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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.