Details of the Drug

General Information of Drug (ID: DMBK67H)

Drug Name

4-isothiocyanatobenzenesulfonamide

Synonyms

4-Isothiocyanatobenzenesulfonamide; 51908-29-3; 4-isothiocyanatobenzene-1-sulfonamide; 4-Isothiocyanato-benzenesulfonamide; Benzenesulfonamide, 4-isothiocyanato-; CHEMBL144818; IMDUFDNFSJWYQT-UHFFFAOYSA-N; 4-Isothiocyanatobenzene sulfonamide; 4-Icsa; AC1LAVHK; SCHEMBL1476527; CTK4J5100; DTXSID90199871; MolPort-000-156-692; KS-00000HK9; ZINC2571868; ALBB-003064; 4-(Isothiocyanato)benzenesulfonamide; Benzenesulfonamide,4-isothiocyanato-; GEO-03379; BDBM50094812; ANW-51072; STK501629; 4-(aminosulfonyl)phenylisothiocyanate; SBB046978

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 (mw)

214.3

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C7H6N2O2S2
IUPAC Name: 4-isothiocyanatobenzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1N=C=S)S(=O)(=O)N
InChI: InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 521359
CAS Number: 51908-29-3
TTD ID: D0U1AN

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Carbonic anhydrase inhibitors: the first on-resin screening of a 4-sulfamoylphenylthiourea library. J Med Chem. 2004 Oct 7;47(21):5224-9.