Details of the Drug

General Information of Drug (ID: DMB9YAO)

Drug Name

(7-Benzyloxy-2-oxo-2H-chromen-4-yl)acetonitrile

Synonyms

CHEMBL572768; (7-Benzyloxy-2-oxo-2H-chromen-4-yl)acetonitrile

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)

291.3

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H13NO3
IUPAC Name: 2-(2-oxo-7-phenylmethoxychromen-4-yl)acetonitrile
Canonical SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)CC#N
InChI: InChI=1S/C18H13NO3/c19-9-8-14-10-18(20)22-17-11-15(6-7-16(14)17)21-12-13-4-2-1-3-5-13/h1-7,10-11H,8,12H2
InChIKey: QXYWJHCXXQZBTQ-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 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)

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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)

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References

1	Discovery of a novel class of potent coumarin monoamine oxidase B inhibitors: development and biopharmacological profiling of 7-[(3-chlorobenzyl)ox... J Med Chem. 2009 Nov 12;52(21):6685-706.