Details of the Drug

General Information of Drug (ID: DMWIALU)

Drug Name

4-(2-oxo-2H-chromene-3-carboxamido)benzoic acid

Synonyms

4-[(2-Oxo-2H-chromene-3-carbonyl)-amino]-benzoic acid; 4-[(2-oxochromen-3-yl)carbonylamino]benzoic acid; 4-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}benzoic acid; BAS 00518567; AC1MJCO7; 3-carboxamido coumarin, 19; Oprea1_826423; Oprea1_127959; CHEMBL513209; SCHEMBL4389144; BDBM29169; MolPort-000-375-260; ZINC3076649; STL353172; SBB041117; BBL026015; AKOS000269615; MCULE-2534949799; ST50102584; 4-[(2-oxochromene-3-carbonyl)amino]benzoic acid

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)

309.27

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H11NO5
IUPAC Name: 4-[(2-oxochromene-3-carbonyl)amino]benzoic acid
Canonical SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=C(C=C3)C(=O)O
InChI: InChI=1S/C17H11NO5/c19-15(18-12-7-5-10(6-8-12)16(20)21)13-9-11-3-1-2-4-14(11)23-17(13)22/h1-9H,(H,18,19)(H,20,21)
InChIKey: IMGLCZZPWOJMLB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3110315
TTD ID: D0E8IE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.