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
ChEBI ID
CHEMBL24259
CAS Number
19792-91-7
TTD ID
D0L4FM
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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]
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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
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
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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.