Details of the Drug

General Information of Drug (ID: DMH8QWY)

Drug Name

2-oxo-N-phenyl-2H-chromene-3-carboxamide

Synonyms

2-oxo-N-phenyl-2H-chromene-3-carboxamide; NSC375104; 2-oxo-N-phenylchromene-3-carboxamide; 54396-25-7; AC1L7UQ9; Oprea1_247443; Oprea1_472798; CBDivE_011982; JMC521935 Compound 6; SCHEMBL831792; IFLab1_001129; CHEMBL494795; NIOSH/DJ2267500; Coumarin, 3-(anilinocarbonyl)-; BDBM23543; ZINC42178; DTXSID80321427; MolPort-000-375-218; HMS1415D07; (2-oxochromen-3-yl)-N-benzamide; 3-Carboxamide-coumarin deriv., 18; STK337557; AKOS000511884; 2-oxo-N-phenyl-chromene-3-carboxamide; NSC-375104; MCULE-7275389335; IDI1_008996

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)

265.26

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H11NO3
IUPAC Name: 2-oxo-N-phenylchromene-3-carboxamide
Canonical SMILES: C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3OC2=O
InChI: InChI=1S/C16H11NO3/c18-15(17-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)19/h1-10H,(H,17,18)
InChIKey: IMFBGZCBLOPVCJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 341782
CAS Number: 54396-25-7
TTD ID: D03PXS

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

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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
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.