Details of the Drug

General Information of Drug (ID: DM7MHQD)

Drug Name

N-(4-Sulfamoyl-phenyl)-propionamide

Synonyms

N-(4-sulfamoylphenyl)propanamide; 4-propionamidobenzenesulfonamide; CHEMBL278395; 4708-37-6; AC1LI2CK; SCHEMBL13263684; aromatic sulfonamide compound 10; 4-Propionamido-benzenesulfonamide; BDBM16645; MolPort-001-490-167; ZINC381801; AKOS003252339; N-[4-(aminosulfonyl)phenyl]propanamide; MCULE-9928658311; ST45021659; AO-080/11989809

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)

228.27

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H12N2O3S
IUPAC Name: N-(4-sulfamoylphenyl)propanamide
Canonical SMILES: CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C9H12N2O3S/c1-2-9(12)11-7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14)
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 847760
TTD ID: D0N8LR

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: 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.