Details of the Drug

General Information of Drug (ID: DMGLDFI)

Drug Name

PHENYLMETHANESULFONAMIDE

Synonyms

Phenylmethanesulfonamide; 4563-33-1; Benzenemethanesulfonamide; Benzylsulfonamide; alpha-Toluenesulfonamide; Methanesulfonamide, 1-phenyl-; .alpha.-Toluenesulfonamide; 1-phenylmethanesulfonamide; Toluene-.omega.-sulfonamide; CHEMBL369953; ABOYDMHGKWRPFD-UHFFFAOYSA-N; Toluene-alpha-sulphonamide; benzyl-sulfonamide; a-toluenesulfonamide; NSC28899; EINECS 224-935-0; NSC 28899; phenylmethansulfonamide; alphatoluenesulfonamide; PubChem10753; 1-phenylmethylsulfonamid; phenylmethane sulfonamide; phenyl-methanesulfonamide; alpha-toluene

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)

171.22

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C7H9NO2S
IUPAC Name: phenylmethanesulfonamide
Canonical SMILES: C1=CC=C(C=C1)CS(=O)(=O)N
InChI: InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 78318
CAS Number: 4563-33-1
TTD ID: D07SIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
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]

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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
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 human isozymes I, II, VA, and IX with a library of substituted difluoromethanesulfonamides. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5192-6.