Details of the Drug

General Information of Drug (ID: DMO4E9U)

Drug Name
N-isobutyl-2-oxo-2H-chromene-3-carboxamide
Synonyms
N-isobutyl-2-oxo-2H-chromene-3-carboxamide; AC1LGLK5; 3-carboxamido coumarin, 3; Oprea1_019533; CHEMBL512883; BDBM29154; MolPort-002-807-315; HMS1722A09; ZINC341401; AKOS001056674; MCULE-2251500223; 1846-84-0; ST50811140; N-(2-methylpropyl)-2-oxochromene-3-carboxamide; SR-01000051779; AG-670/14532137; N-(2-methylpropyl)(2-oxochromen-3-yl)carboxamide; SR-01000051779-1; N-(2-methylpropyl)-2-oxo-2H-chromene-3-carboxamide
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) 245.27
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H15NO3
IUPAC Name
N-(2-methylpropyl)-2-oxochromene-3-carboxamide
Canonical SMILES
CC(C)CNC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C14H15NO3/c1-9(2)8-15-13(16)11-7-10-5-3-4-6-12(10)18-14(11)17/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKey
BKVFDOZWDVAMFZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
823440
TTD ID
D09FAD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Molecular Expression Atlas (MEA) 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.