Details of the Drug

General Information of Drug (ID: DMIP8AK)

Drug Name
N-[3,3-Bis-(4-fluorophenyl)-propyl]-nicotinamide
Synonyms CHEMBL563216; N-[3,3-Bis-(4-fluorophenyl)-propyl]-nicotinamide; SCHEMBL5947860; PGLSPMQRWMIFOQ-UHFFFAOYSA-N; BDBM50297398
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) 352.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18F2N2O
IUPAC Name
N-[3,3-bis(4-fluorophenyl)propyl]pyridine-3-carboxamide
Canonical SMILES
C1=CC(=CN=C1)C(=O)NCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H18F2N2O/c22-18-7-3-15(4-8-18)20(16-5-9-19(23)10-6-16)11-13-25-21(26)17-2-1-12-24-14-17/h1-10,12,14,20H,11,13H2,(H,25,26)
InChIKey
PGLSPMQRWMIFOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11976535
TTD ID
D0K6IW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Soluble epoxide hydrolase (EPHX2) TT7WVHI HYES_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
Soluble epoxide hydrolase (EPHX2) DTT EPHX2 8.78E-01 -0.1 -0.27
Soluble epoxide hydrolase (EPHX2) DTT EPHX2 4.40E-02 -0.18 -0.42
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-based optimization of arylamides as inhibitors of soluble epoxide hydrolase. J Med Chem. 2009 Oct 8;52(19):5880-95.