Details of the Drug

General Information of Drug (ID: DMHAS2B)

Drug Name
6-Pyridin-3-yl-3,4-dihydroquinoline-2(1H)-thione
Synonyms CHEMBL511329; 6-Pyridin-3-yl-3,4-dihydroquinoline-2(1H)-thione; SCHEMBL1119425; BBIRVEDVKRWBOZ-UHFFFAOYSA-N; BDBM50273815; ZINC40380214; 6-pyridin-3-yl-3,4-dihydro-1H-quinoline-2-thione
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) 240.33
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H12N2S
IUPAC Name
6-pyridin-3-yl-3,4-dihydro-1H-quinoline-2-thione
Canonical SMILES
C1CC(=S)NC2=C1C=C(C=C2)C3=CN=CC=C3
InChI
InChI=1S/C14H12N2S/c17-14-6-4-11-8-10(3-5-13(11)16-14)12-2-1-7-15-9-12/h1-3,5,7-9H,4,6H2,(H,16,17)
InChIKey
BBIRVEDVKRWBOZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25180300
TTD ID
D0E8DX

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 In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.