Details of the Drug

General Information of Drug (ID: DMI1L6Q)

Drug Name

4-methylaminomethyl-7-methoxycoumarin

Synonyms

4-Methylaminomethyl-7-methoxycoumarin; AC1PGYCB; 7-methoxy-4-(methylaminomethyl)chromen-2-one; SCHEMBL5022816; CHEMBL1080339; BDBM26482; GWMGUFTYUOYYQV-UHFFFAOYSA-N; 4-(Methylaminomethyl)-7-methoxycoumarin; 7-Methoxy-4-(methylaminomethyl)coumarin

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)

219.24

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H13NO3
IUPAC Name: 7-methoxy-4-(methylaminomethyl)chromen-2-one
Canonical SMILES: CNCC1=CC(=O)OC2=C1C=CC(=C2)OC
InChI: InChI=1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3
InChIKey: GWMGUFTYUOYYQV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8931837
TTD ID: D0QH6F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Exploration of the amine terminus in a novel series of 1,2,4-triazolo-3-yl-azabicyclo[3.1.0]hexanes as selective dopamine D3 receptor antagonists. J Med Chem. 2010 Oct 14;53(19):7129-39.