Details of the Drug

General Information of Drug (ID: DMBVQI4)

Drug Name

Sodium N-methylphenylaminomethanesulfonate

Synonyms

Sodium N-methylphenylaminomethanesulfonate; CHEMBL571598

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

223.23

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C8H10NNaO3S
IUPAC Name: sodium;(N-methylanilino)methanesulfonate
Canonical SMILES: CN(CS(=O)(=O)[O-])C1=CC=CC=C1.[Na+]
InChI: InChI=1S/C8H11NO3S.Na/c1-9(7-13(10,11)12)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKey: XIDHWXUDYZMZID-UHFFFAOYSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

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References

1	Carbonic anhydrase inhibitors. Diazenylbenzenesulfonamides are potent and selective inhibitors of the tumor-associated isozymes IX and XII over the... Bioorg Med Chem. 2009 Oct 15;17(20):7093-9.