Details of the Drug

General Information of Drug (ID: DMI1EFY)

Drug Name

4-Benzythiopyridine-3-sulfonamide

Synonyms

4-Benzythiopyridine-3-sulfonamide; CHEMBL1164472; 4-benzylsulfanylpyridine-3-sulfonamide; 4-(benzylsulfanyl)-3-pyridinesulfonamide; AC1LICQ3; Oprea1_561801; AJ-333/13050159; MolPort-002-817-660; ZINC481325; BDBM50320515; MCULE-9875266241

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)

280.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H12N2O2S2
IUPAC Name: 4-benzylsulfanylpyridine-3-sulfonamide
Canonical SMILES: C1=CC=C(C=C1)CSC2=C(C=NC=C2)S(=O)(=O)N
InChI: InChI=1S/C12H12N2O2S2/c13-18(15,16)12-8-14-7-6-11(12)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,13,15,16)
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 901953
TTD ID: D06IOI

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]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_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 XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
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 the human cytosolic isozymes I and II and transmembrane isozymes IX, XII (cancer-associa... Eur J Med Chem. 2010 Jun;45(6):2396-404.