Details of the Drug

General Information of Drug (ID: DMTY43L)

Drug Name
Nortropinyl-arylsulfonylurea 3
Synonyms
CHEMBL333727; BDBM50134335; Benzeneacetic acid (1alpha,5alpha)-8-[3-(4-chlorophenylsulfonyl)ureido]-8-azabicyclo[3.2.1]octane-3beta-yl ester; 8-[N-(4-chlorophenylsulfonamido)-carbonyl amino]-8-azabicyclo[3.2.1]oct-3-yl 2-phenylacetate
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) 478
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H24ClN3O5S
IUPAC Name
[(1R,5S)-8-[(4-chlorophenyl)sulfonylcarbamoylamino]-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
Canonical SMILES
C1C[C@H]2CC(C[C@@H]1N2NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)OC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H24ClN3O5S/c23-16-6-10-20(11-7-16)32(29,30)25-22(28)24-26-17-8-9-18(26)14-19(13-17)31-21(27)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H2,24,25,28)/t17-,18+,19?
InChIKey
JLAXGKPNMOZKMF-DFNIBXOVSA-N
Cross-matching ID
PubChem CID
10367758
TTD ID
D09ROV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steryl-sulfatase (STS) TTHM0R1 STS_HUMAN Inhibitor [1]
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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
Steryl-sulfatase (STS) DTT STS 1.80E-38 -0.79 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nortropinyl-arylsulfonylureas as novel, reversible inhibitors of human steroid sulfatase. Bioorg Med Chem Lett. 2003 Nov 3;13(21):3673-7.