Details of the Drug

General Information of Drug (ID: DMWOTD3)

Drug Name

3-amino-benzo[b]thiophene-2-carboxylic acid amide

Synonyms

3-amino-1-benzothiophene-2-carboxamide; 37839-59-1; 3-Aminobenzo[b]thiophene-2-carboxamide; CHEMBL211002; Benzo[b]thiophene-2-carboxamide, 3-amino-; 3-aminobenzo[b]thiophene-2-carboxylic acid amide; AC1LGIJV; 3-amino-benzo[b]thiophene-2-carboxylic acid amide; SCHEMBL6609258; CTK1B5350; DTXSID80356350; MolPort-002-798-643; ZINC339150; STL134701; BDBM50186634; AKOS001782516; CCG-127335; MCULE-9206749194; NE38914; EN300-88534

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)

192.24

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H8N2OS
IUPAC Name: 3-amino-1-benzothiophene-2-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C(=C(S2)C(=O)N)N
InChI: InChI=1S/C9H8N2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H2,11,12)
InChIKey: LTNWICBPQWPXDK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 821974
CAS Number: 37839-59-1
TTD ID: D03PVS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	TTJ3E9X	IKKB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	DTT	IKBKB	5.74E-08	0.26	0.88

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem. 2006 May 18;49(10):2898-908.