Details of the Drug

General Information of Drug (ID: DMR8M36)

Drug Name
2-Chloro-N-(2-morpholinoethyl)nicotinamide
Synonyms
2-Chloro-N-(2-morpholinoethyl)nicotinamide; CHEMBL598814; 551901-48-5; 2-CHLORO-N-[2-(MORPHOLIN-4-YL)ETHYL]PYRIDINE-3-CARBOXAMIDE; AC1MRDK5; CTK7F9629; 2-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide; MolPort-003-989-877; ZINC19387520; BDBM50307207; AKOS000160265
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) 269.73
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H16ClN3O2
IUPAC Name
2-chloro-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
Canonical SMILES
C1COCCN1CCNC(=O)C2=C(N=CC=C2)Cl
InChI
InChI=1S/C12H16ClN3O2/c13-11-10(2-1-3-14-11)12(17)15-4-5-16-6-8-18-9-7-16/h1-3H,4-9H2,(H,15,17)
InChIKey
DSNJJTFFMQNNPE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3466480
TTD ID
D0R5EW

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]
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
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design of novel nicotinamides as potent and selective monoamine oxidase a inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1659-64.