Details of the Drug

General Information of Drug (ID: DM7SUTQ)

Drug Name

N-(2-aminoethyl)-2-oxo-2H-chromene-3-carboxamide

Synonyms

3-carboxamido coumarin, 5; CHEMBL472638; SCHEMBL15892984; BDBM29156; AKOS005787848

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)

232.23

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H12N2O3
IUPAC Name: N-(2-aminoethyl)-2-oxochromene-3-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NCCN
InChI: InChI=1S/C12H12N2O3/c13-5-6-14-11(15)9-7-8-3-1-2-4-10(8)17-12(9)16/h1-4,7H,5-6,13H2,(H,14,15)
InChIKey: ZZZHRZHNTZJEMF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07

Molecular Expression Atlas (MEA)

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References

1	Synthesis, molecular modeling, and selective inhibitory activity against human monoamine oxidases of 3-carboxamido-7-substituted coumarins. J Med Chem. 2009 Apr 9;52(7):1935-42.