Details of the Drug

General Information of Drug (ID: DMLH7YI)

Drug Name
3-(1-Chloro-7-methoxy-naphthalen-2-yl)-pyridine
Synonyms SCHEMBL4517614; BDBM8913; CHEMBL371430; Pyridine-substituted naphthalene 14; ZINC13674470; 3-(1-chloro-7-methoxy-2-naphthyl)pyridine; 3-(1-chloro-7-methoxynaphthalen-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): 0 Molecular Weight (mw) 269.72
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H12ClNO
IUPAC Name
3-(1-chloro-7-methoxynaphthalen-2-yl)pyridine
Canonical SMILES
COC1=CC2=C(C=C1)C=CC(=C2Cl)C3=CN=CC=C3
InChI
InChI=1S/C16H12ClNO/c1-19-13-6-4-11-5-7-14(16(17)15(11)9-13)12-3-2-8-18-10-12/h2-10H,1H3
InChIKey
KRLGQBXIHBDUPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11680597
TTD ID
D04ISG

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]
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 Heteroaryl-substituted naphthalenes and structurally modified derivatives: selective inhibitors of CYP11B2 for the treatment of congestive heart fa... J Med Chem. 2005 Oct 20;48(21):6632-42.