Details of the Drug

General Information of Drug (ID: DME4856)

Drug Name

2-amino-quinoline-3-carboxylic acid amide

Synonyms

2-aminoquinoline-3-carboxamide; 31407-28-0; 3-Quinolinecarboxamide, 2-amino-; 2-amino-quinoline-3-carboxylic acid amide; 2-amino-3-quinolinecarboxamide; CHEMBL206956; GXZOXGRLLFZVGF-UHFFFAOYSA-N; ZERO/004541; AC1NP94V; SCHEMBL30837; CTK7D2638; MolPort-002-742-881; ZX-AN021879; ALBB-023365; STK735522; BDBM50186621; SBB012747; ZINC19890815; FCH854771; AKOS003368785; MCULE-6676169786; NCGC00340196-01; 2-Aminoquinoline-3-carboxylic acid amide; OR346178; KB-118564; 2-amino-3-quinolinecarboxamide, AldrichCPR; ST4128359; R9463

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)

187.2

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H9N3O
IUPAC Name: 2-aminoquinoline-3-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C=C(C(=N2)N)C(=O)N
InChI: InChI=1S/C10H9N3O/c11-9-7(10(12)14)5-6-3-1-2-4-8(6)13-9/h1-5H,(H2,11,13)(H2,12,14)
InChIKey: GXZOXGRLLFZVGF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5200228
CAS Number: 31407-28-0
TTD ID: D0N1UB

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

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

Molecular Expression Atlas (MEA)

MEA Detail

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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.