Details of the Drug

General Information of Drug (ID: DMV6WC4)

Drug Name
4-phenyl-1,2,3,6-tetrahydropyridine
Synonyms
4-Phenyl-1,2,3,6-tetrahydropyridine; 10338-69-9; 4-Phenyl-1,2,3,6-tetrahydro-pyridine; 1,2,3,6-tetrahydro-4-phenyl-pyridine; 1,2,3,6-Tetrahydro-4-phenylpyridine; Pyridine, 1,2,3,6-tetrahydro-4-phenyl-; CHEMBL6224; OMPXTQYWYRWWPH-UHFFFAOYSA-N; 4-phenyl-1,2,3,6-tetrahydro pyridine; Oprea1_874761; NSC 54451; AC1Q1IN6; AC1L33NE; AC1Q1GX2; SCHEMBL415545; DTXSID2065040; CTK4A2038; MolPort-001-794-494; 43064-12-6 (hydrochloride); ZINC1295150; NSC54451; 4-Phenyl-1,3,6-tetrahydropyridine; STK535809; NSC-54451; BDBM50036718; BBL027886
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) 159.23
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C11H13N
IUPAC Name
4-phenyl-1,2,3,6-tetrahydropyridine
Canonical SMILES
C1CNCC=C1C2=CC=CC=C2
InChI
InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2
InChIKey
OMPXTQYWYRWWPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
82553
CAS Number
10338-69-9
TTD ID
D07AAZ

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 Further explorations of unnatural alkaloids. J Nat Prod. 1985 Nov-Dec;48(6):878-93.