Details of the Drug

General Information of Drug (ID: DMVWEN3)

Drug Name
Sulfamic acid 7-sulfamoyloxy-heptyl ester
Synonyms
Hepsulfam; 1,7-Heptanediol disulfamate; 96892-57-8; Sulfamic acid, 1,7-heptanediyl ester; 7-sulfamoyloxyheptyl sulfamate; heptane-1,7-diyl disulfamate; NSC 329680; Sulfamic acid 7-sulfamoyloxy-heptyl ester; UNII-971DU2GQ51; CHEMBL182440; GOJJWDOZNKBUSR-UHFFFAOYSA-N; 971DU2GQ51; sulfamic acid 1,7-heptanediyl ester; NSC329680; NSC-329680; AC1L2P3I; AC1Q6YA4; 1,7-Heptanediol bissulfamate; SCHEMBL5409150; C7H18N2O6S2; CTK8D8639; DTXSID90242619; ZINC1574758; HY-U00095; BDBM50154471; CS-7131; SULFAMIC ACID,7-HEPTANEDIYL ESTER
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) 290.4
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C7H18N2O6S2
IUPAC Name
7-sulfamoyloxyheptyl sulfamate
Canonical SMILES
C(CCCOS(=O)(=O)N)CCCOS(=O)(=O)N
InChI
InChI=1S/C7H18N2O6S2/c8-16(10,11)14-6-4-2-1-3-5-7-15-17(9,12)13/h1-7H2,(H2,8,10,11)(H2,9,12,13)
InChIKey
GOJJWDOZNKBUSR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
100606
CAS Number
96892-57-8
TTD ID
D05FNN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_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
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, and IX with bis-sulfamates. Bioorg Med Chem Lett. 2005 Feb 1;15(3):579-84.