Details of the Drug

General Information of Drug (ID: DMM70K1)

Drug Name
Sulfamic acid 2-nonyl-4-oxo-4H-chromen-6-yl ester
Synonyms CHEMBL137692; Sulfamic acid 2-nonyl-4-oxo-4H-chromen-6-yl ester; ZINC36338395
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) 367.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H25NO5S
IUPAC Name
(2-nonyl-4-oxochromen-6-yl) sulfamate
Canonical SMILES
CCCCCCCCCC1=CC(=O)C2=C(O1)C=CC(=C2)OS(=O)(=O)N
InChI
InChI=1S/C18H25NO5S/c1-2-3-4-5-6-7-8-9-14-13-17(20)16-12-15(24-25(19,21)22)10-11-18(16)23-14/h10-13H,2-9H2,1H3,(H2,19,21,22)
InChIKey
ATSLCAISNROVSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9864028
TTD ID
D00AON

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]
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
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 Estrogenic potential of 2-alkyl-4-(thio)chromenone 6-O-sulfamates: potent inhibitors of human steroid sulfatase. J Med Chem. 2003 Nov 6;46(23):5091-4.