Details of the Drug

General Information of Drug (ID: DMH6NG5)

Drug Name
FENDILINE
Synonyms
fendiline; Fendilin; 13042-18-7; Fendilinum; Fendilinum [INN-Latin]; Fendilina [INN-Spanish]; Fendiline [INN]; EINECS 235-915-6; CHEMBL254832; Fendiline (INN); Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-; Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-; 3,3-diphenyl-N-(1-phenylethyl)propan-1-amine; Phendilin; Fendilina; Senzit; NCGC00018223-06; SPBio_001131; Spectrum_000443; AC1L1FPB; Spectrum5_001302; Spectrum2_001006; Prestwick1_000270; Spectrum4_000417; Prestwick3_000270; Spectrum3_001436; Prestwick2_000270
Indication
Disease Entry ICD 11 Status REF
Coronary artery disease BA80 Withdrawn from market [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 315.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C23H25N
IUPAC Name
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine
Canonical SMILES
CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
InChIKey
NMKSAYKQLCHXDK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3336
ChEBI ID
CHEBI:94434
CAS Number
13042-18-7
DrugBank ID
DB08980
TTD ID
D02FEA
VARIDT ID
DR00949
INTEDE ID
DR0686
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2) OTZX881H KCNH2_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Coronary artery disease
ICD Disease Classification BA80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2B receptor (HTR2B) DTT HTR2B 2.08E-01 -0.05 -0.23
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 6.06E-01 -2.42E-02 -1.64E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Value of fendiline in the treatment of patients with stable angina pectoris. Pol Tyg Lek. 1987 Nov 16;42(46):1456-8.
2 Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify no... J Med Chem. 2010 Nov 11;53(21):7573-86.
3 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
4 Why are most phospholipidosis inducers also hERG blockers?. Arch Toxicol. 2017 Dec;91(12):3885-3895. doi: 10.1007/s00204-017-1995-9. Epub 2017 May 27.