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]
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
ChEBI ID
CHEMBL1080339
TTD ID
D0QH6F
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.