General Information of Drug (ID: DM9S36A)

Drug Name
3-(3-Benzylnaphthalen-2-yl)pyridine
Synonyms CHEMBL493485; 3-(3-Benzylnaphthalen-2-yl)pyridine
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): 1 Molecular Weight (mw) 295.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C22H17N
IUPAC Name
3-(3-benzylnaphthalen-2-yl)pyridine
Canonical SMILES
C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C=C2C4=CN=CC=C4
InChI
InChI=1S/C22H17N/c1-2-7-17(8-3-1)13-21-14-18-9-4-5-10-19(18)15-22(21)20-11-6-12-23-16-20/h1-12,14-16H,13H2
InChIKey
RPMMFOVAHREENB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25130517
TTD ID
D05IXU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 11-beta-hydroxylase (CYP11B1) TTIQUX7 C11B1_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 11-beta-hydroxylase (CYP11B1) DTT CYP11B1 4.31E-04 -0.03 -0.13
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel aldosterone synthase inhibitors with extended carbocyclic skeleton by a combined ligand-based and structure-based drug design approach. J Med Chem. 2008 Oct 9;51(19):6138-49.