Details of the Drug

General Information of Drug (ID: DMU5HMC)

Drug Name
3-(1-methyl-3,4-dihydronaphthalen-2-yl)-pyridine
Synonyms
3614-50-4; 3-(1-methyl-3,4-dihydronaphthalen-2-yl)pyridine; Dihydronaphthalene 6; 2-yl)-pyridine; 3-(1-Methyl-3,4-dihydro-naphthalen-; AC1O70HB; 3-(1-methyl-3,4-dihydronaphthalen-2-yl)-pyridine; SCHEMBL4514804; CHEMBL206283; BDBM8892; CTK4H5985; DTXSID90424897; ZINC13684515; AKOS015965701; ACM3614504; AC-20696; KB-232450
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) 221.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H15N
IUPAC Name
3-(1-methyl-3,4-dihydronaphthalen-2-yl)pyridine
Canonical SMILES
CC1=C(CCC2=CC=CC=C12)C3=CN=CC=C3
InChI
InChI=1S/C16H15N/c1-12-15-7-3-2-5-13(15)8-9-16(12)14-6-4-10-17-11-14/h2-7,10-11H,8-9H2,1H3
InChIKey
WBEMJRFRGOAAJI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6540050
CAS Number
3614-50-4
TTD ID
D0K5KG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Steroid 11-beta-hydroxylase (CYP11B1) TTIQUX7 C11B1_HUMAN Inhibitor [1]
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 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 Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B... J Med Chem. 2006 Apr 6;49(7):2222-31.