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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 240.33
  Topological Polar Surface Area (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 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

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.
• [2] Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2). J Med Chem. 2010 Feb 25;53(4):1712-25.
• [3] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [4] Effects of 3-MeSO2-DDE and some CYP inhibitors on glucocorticoid steroidogenesis in the H295R human adrenocortical carcinoma cell line. Toxicol In Vitro. 2002 Apr;16(2):113-21.
• [5] 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.
• [6] Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.
• [7] CYP17A1 inhibitors in castration-resistant prostate cancer.Steroids.2015 Mar;95:80-7.
• [8] 2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
• [9] Orteronel (TAK-700), a novel non-steroidal 17,20-lyase inhibitor: effects on steroid synthesis in human and monkey adrenal cells and serum steroid levels in cynomolgus monkeys. J Steroid Biochem Mol Biol. 2012 Apr;129(3-5):115-28.
• [10] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [11] Recent progress in pharmaceutical therapies for castration-resistant prostate cancer. Int J Mol Sci. 2013 Jul 4;14(7):13958-78.
• [12] Clinical pipeline report, company report or official report of DisperSol Technologies.