Details of the Drug

General Information of Drug (ID: DMHISM2)

Drug Name
3-[(4'-Hydroxybiphenyl-4-yl)methyl]pyridine
Synonyms CHEMBL1215663; BDBM50324610
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) 277.3
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H15NO2
IUPAC Name
4-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]phenol
Canonical SMILES
C1=CC(=CN=C1)C(C2=CC=C(C=C2)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C18H15NO2/c20-17-9-7-14(8-10-17)13-3-5-15(6-4-13)18(21)16-2-1-11-19-12-16/h1-12,18,20-21H
InChIKey
ZSARFSCMOGDZTE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49864180
TTD ID
D06AKB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_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
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Replacement of imidazolyl by pyridyl in biphenylmethylenes results in selective CYP17 and dual CYP17/CYP11B1 inhibitors for the treatment of prosta... J Med Chem. 2010 Aug 12;53(15):5749-58.