Details of the Drug

General Information of Drug (ID: DMJ7I4U)

Drug Name

Sodium phenylaminomethanesulfonate

Synonyms

Sodium anilinomethanesulfonate; Sodium anilinomethanesulphonate; Methanesulfonic acid, (phenylamino)-, monosodium salt; 26021-90-9; Aniline-N-methylsulfonic acid,Na salt; Methanesulfonic acid, 1-(phenylamino)-, sodium salt (1:1); Anilinomethanesulfonate sodium salt; Anilinomethanesulfonic acid, sodium salt; W-110647; (Phenylamino)methanesulfonic acid, sodium salt; Phenylaminomethanesulfonic acid, monosodium salt; Sodium phenylaminomethanesulfonate; EINECS 247-417-6; NSC 57030; Anilinomethanesulfonic acid, monosodium salt

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

209.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C7H8NNaO3S
IUPAC Name: sodium;anilinomethanesulfonate
Canonical SMILES: C1=CC=C(C=C1)NCS(=O)(=O)[O-].[Na+]
InChI: InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-8-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
InChIKey: AJSINQAAKNYUDA-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23680200
CAS Number: 26021-90-9
TTD ID: D07UCQ

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)

MIA Detail

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 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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.