Details of the Drug

General Information of Drug (ID: DMYNTQV)

Drug Name
CGP-28014
Synonyms
Cgp 28014; 111757-17-6; Methanimidamide, N'-(1,6-dihydro-6-oxo-2-pyridinyl)-N,N-dipropyl-; N-(2-Oxopyridin-6-yl)-N',N'-di-n-propylformamidine; N'-(1,6-Dihydro-6-oxo-2-pyridinyl)-N,N-dipropylmethanimidamide; CGP-28014; N-(2-pyridone-6-yl)-N',N'-di-n-propylformamidine; cgp28014; CHEBI:79969; LS-90457
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 221.3
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H19N3O
IUPAC Name
N'-(6-oxo-1H-pyridin-2-yl)-N,N-dipropylmethanimidamide
Canonical SMILES
CCCN(CCC)C=NC1=CC=CC(=O)N1
InChI
InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)
InChIKey
MEYPAYJYAZKERR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
159470
CAS Number
111757-17-6
TTD ID
D0P5TR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Catechol-O-methyl-transferase (COMT) TTKWFB8 COMT_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Major depressive disorder
ICD Disease Classification 6A70.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Catechol-O-methyl-transferase (COMT) DTT COMT 9.24E-02 0.17 1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 CGP 28014, a new inhibitor of cerebral catechol-O-methylation with a non-catechol structure. Naunyn Schmiedebergs Arch Pharmacol. 1990 Sep;342(3):305-11.