Details of the Drug

General Information of Drug (ID: DMXUH6W)

• Drug Name: JTV-803
• Synonyms: UNII-7PT6AGF1ST; JTV 803; 7PT6AGF1ST; 247131-79-9; JTV-803; SCHEMBL6191062; NOBZETMXGVAWIM-UHFFFAOYSA-N; 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-pyridinyl)-, monomethanesulfonate; 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-pyridinyl)-, methanesulfonate (1:1); KB-78007; 4-(2-amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid methanesulfonate

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 505.6
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 6
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C23H31N5O6S
  IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;methanesulfonic acid
  Canonical SMILES: CS(=O)(=O)O.C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N
  InChI: InChI=1S/C22H27N5O3.CH4O3S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;1-5(2,3)4/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);1H3,(H,2,3,4)
  InChIKey: NOBZETMXGVAWIM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11432124
  CAS Number: 247131-79-9
  TTD ID: D0N8JP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[2], [3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Thrombosis
• ICD Disease Classification: DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Coagulation factor Xa (F10)	DTT	F10	4.84E-02	-0.28	-0.9

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014748)
• [2] Semuloparin for the prevention of venous thromboembolic events in cancer patients. Drugs Today (Barc). 2012 Jul;48(7):451-7.
• [3] Venous thromboembolism in the patient with cancer: focus on burden of disease and benefits of thromboprophylaxis. Cancer. 2011 Apr 1;117(7):1334-49.
• [4] Pfizer. Product Development Pipeline. March 31 2009.
• [5] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [6] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2359).
• [7] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
• [8] Company report (Portola)
• [9] Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
• [10] Serum zinc concentrations: contamination from laboratory equipment. JPEN J Parenter Enteral Nutr. 1979 May-Jun;3(3):179-81.
• [11] Biochemistry and clinical pharmacology of new anticoagulant agents. Pathophysiol Haemost Thromb. 2002 Sep-Dec;32(5-6):218-24.
• [12] Effect of factor X inhibition on coagulation activation and cytokine induction in human systemic inflammation. J Infect Dis. 2002 Nov 1;186(9):1270-6.
• [13] Haemophilia B: Christmas disease. Expert Opin Pharmacother. 2005 Aug;6(9):1517-24.