Details of the Drug

General Information of Drug (ID: DMJCXYQ)

Drug Name

N-(4-Sulfamoyl-phenyl)-isobutyramide

Synonyms

2-methyl-N-(4-sulfamoylphenyl)propanamide; Propanamide, N-[4-(aminosulfonyl)phenyl]-2-methyl-; 114841-20-2; CHEMBL23417; ACMC-20mkv1; AC1MM1G7; SCHEMBL13391029; CTK0G0891; BDBM16647; aromatic sulfonamide compound 12; DTXSID70390682; 4-Isobutanamido-benzenesulfonamide; MolPort-006-401-341; ZINC5384022; AKOS003848097; MCULE-4244298519; N-[4-(Aminosulfonyl)phenyl]-2-methylpropanamide, AldrichCPR

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)

242.3

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H14N2O3S
IUPAC Name: 2-methyl-N-(4-sulfamoylphenyl)propanamide
Canonical SMILES: CC(C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C10H14N2O3S/c1-7(2)10(13)12-8-3-5-9(6-4-8)16(11,14)15/h3-7H,1-2H3,(H,12,13)(H2,11,14,15)
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3253857
CAS Number: 114841-20-2
TTD ID: D0T2YZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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 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: inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.