Details of the Drug

General Information of Drug (ID: DMRLFJV)

Drug Name
PHENYLSULFAMATE
Synonyms
phenyl sulfamate; phenylsulfamate; Sulfamic acid phenyl ester; Sulfamic acid, phenyl ester; 19792-91-7; CHEMBL24259; MLS001106216; SCHEMBL605969; CTK0E0669; DTXSID50452510; XOIYZMDJFLKIEI-UHFFFAOYSA-N; HMS3328F04; HMS2205G22; ZINC1537101; BDBM50098106; AKOS023879266; SMR000639519; DB-009256
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) 173.19
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H7NO3S
IUPAC Name
phenyl sulfamate
Canonical SMILES
C1=CC=C(C=C1)OS(=O)(=O)N
InChI
InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChIKey
XOIYZMDJFLKIEI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11030308
CAS Number
19792-91-7
TTD ID
D0L4FM

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 [2]
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: inhibition of the human isozymes I, II, VA, and IX with a library of substituted difluoromethanesulfonamides. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5192-6.
2 Inhibition of carbonic anhydrase-II by sulfamate and sulfamide groups: an investigation involving direct thermodynamic binding measurements. J Med Chem. 2006 Jun 15;49(12):3496-500.