General Information of Drug (ID: DMRA548)

Drug Name
N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
Synonyms
N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide; N-cyclohexyl-2-oxochromene-3-carboxamide; 2-Oxo-2H-chromene-3-carboxylic acid cyclohexylamide; 4021-23-2; BAS 00837943; ChemDiv2_003298; 3-carboxamido coumarin, 1; AC1Q5N8P; AC1LF7K7; Oprea1_254332; Oprea1_273725; CHEMBL472080; BDBM29152; CTK1C9968; DTXSID70352366; MolPort-001-028-458; ZINC130287; HMS1378F20; CCG-15837; STK408165; AKOS000533315; MCULE-8945496486; N-cyclohexyl(2-oxochromen-3-yl)carboxamide; EU-0035943; ST50185340; SR-01000410421; SR-01000410421-1
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) 271.31
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17NO3
IUPAC Name
N-cyclohexyl-2-oxochromene-3-carboxamide
Canonical SMILES
C1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3OC2=O
InChI
InChI=1S/C16H17NO3/c18-15(17-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)19/h4-6,9-10,12H,1-3,7-8H2,(H,17,18)
InChIKey
KUWSPPXPGQEHSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
724217
CAS Number
4021-23-2
TTD ID
D01UFM

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.