Details of the Drug

General Information of Drug (ID: DMW8S2D)

Drug Name

N-(4-cyanophenyl)sulfamide

Synonyms

N-(4-cyanophenyl)sulfamide; 164648-70-8; (4-cyanophenyl)sulfamide; CHEMBL166340; N-(4-cyanophenyl)aminosulfonamide; N-(4-cyanophenyl)sulfuric diamide; EN300-34005; AC1Q55HF; Sulfamide, (4-cyanophenyl)-; SCHEMBL1646278; Sulfamide, N-(4-cyanophenyl)-; CTK0E5869; DTXSID50597031; MolPort-004-336-840; 4-(Aminosulfonylamino)benzonitrile; ZINC13013704; BDBM50124179; AKOS000176530; FCH5272297; BBV-070788; NE46233; MCULE-1558116315; NCGC00338522-01; KB-299386; 79489-EP2305695A2; 79489-EP2305697A2; AB01330899-02; 79489-EP2305698A2

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)

197.22

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C7H7N3O2S
IUPAC Name: 1-cyano-4-(sulfamoylamino)benzene
Canonical SMILES: C1=CC(=CC=C1C#N)NS(=O)(=O)N
InChI: InChI=1S/C7H7N3O2S/c8-5-6-1-3-7(4-2-6)10-13(9,11)12/h1-4,10H,(H2,9,11,12)
InChIKey: XFOYAXPHCAOZCA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 18975977
CAS Number: 164648-70-8
TTD ID: D0M4EV

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]
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

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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 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)

MEA Detail

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References

1	Carbonic anhydrase inhibitors: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, IX, and XII with N-hydroxy... Bioorg Med Chem Lett. 2005 May 2;15(9):2353-8.