Details of the Drug

General Information of Drug (ID: DMYLIX9)

Drug Name

5-(methylthio)thiophene-2-carboxylic acid

Synonyms

20873-58-9; 5-methylsulfanylthiophene-2-carboxylic acid; 5-(methylthio)thiophene-2-carboxylic acid; 5-(methylsulfanyl)thiophene-2-carboxylic acid; CHEMBL450866; 2-thiophenecarboxylic acid, 5-(methylthio)-; 2-Thiophenecarboxylicacid, 5-(methylthio)-; 5-methylthiothiophene-2-carboxylic acid; ZERO/008316; AC1Q5UIM; Maybridge1_007717; ChemDiv2_000116; AC1Q4H1V; AC1LEM73; Cambridge id 5103856; SCHEMBL2723219; KS-00000KTP; HMS563G17; CTK1A1236; DTXSID70351935; FWFWUSLBIIIIEN-UHFFFAOYSA-N; MolPort-000-146-385; ZINC109304; HMS1369F06

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)

174.2

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C6H6O2S2
IUPAC Name: 5-methylsulfanylthiophene-2-carboxylic acid
Canonical SMILES: CSC1=CC=C(S1)C(=O)O
InChI: InChI=1S/C6H6O2S2/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey: FWFWUSLBIIIIEN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 714372
CAS Number: 20873-58-9
TTD ID: D04NGC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA ligase (Bact ligA)	TTGX0HR	DNLJ_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem. 2008 Aug 14;51(15):4553-62.