Details of the Drug

General Information of Drug (ID: DM3WX0K)

Drug Name
HQK-1004
Synonyms Arginine butyrate; VX-105; VX-105); Arginine butyrate (hematological malignancies), HemaQuest
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 875
Topological Polar Surface Area Not Available
Rotatable Bond Count 23
Hydrogen Bond Donor Count 16
Hydrogen Bond Acceptor Count 20
Chemical Identifiers
Formula
C34H74N12O14
IUPAC Name
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;butanoic acid
Canonical SMILES
CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N.C(C[C@@H](C(=O)O)N)CN=C(N)N.C(C[C@@H](C(=O)O)N)CN=C(N)N
InChI
InChI=1S/3C6H14N4O2.4C4H8O2/c3*7-4(5(11)12)2-1-3-10-6(8)9;4*1-2-3-4(5)6/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4*2-3H2,1H3,(H,5,6)/t3*4-;;;;/m000..../s1
InChIKey
ZVEMACCDKBQNGX-KALODSIISA-N
Cross-matching ID
PubChem CID
23622962
CAS Number
80407-72-3
TTD ID
D05RRA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thymidine kinase 1 (TK1) DTT TK1 1.14E-03 0.26 0.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00992732) Study of HQK-1004 and Valganciclovir to Treat Epstein-Barr Virus (EBV) - Positive Lymphoid Malignancies or Lymphoproliferative Disorders. U.S. National Institutes of Health.
2 Induction of the Epstein-Barr virus thymidine kinase gene with concomitant nucleoside antivirals as a therapeutic strategy for Epstein-Barr virus-associated malignancies. Curr Opin Oncol. 2001 Sep;13(5):360-7.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes. J Med Chem. 1982 Jun;25(6):644-9.
5 Company report (Takara Bio)
6 Specific recognition of the bicyclic pyrimidine nucleoside analogs, a new class of highly potent and selective inhibitors of varicella-zoster virus (VZV), by the VZV-encoded thymidine kinase. Mol Pharmacol. 2002 Feb;61(2):249-54.
7 Pronounced antitumor effects and tumor radiosensitization of double suicide gene therapy. Clin Cancer Res. 1997 Nov;3(11):2081-8.
8 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
9 Trichomonas vaginalis thymidine kinase: purification, characterization and search for inhibitors. Biochem J. 1998 Aug 15;334 ( Pt 1):15-22.
10 Phase I dose escalation clinical trial of adenovirus vector carrying osteocalcin promoter-driven herpes simplex virus thymidine kinase in localized and metastatic hormone-refractory prostate cancer. Hum Gene Ther. 2003 Feb 10;14(3):227-41.
11 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
12 Sitimagene ceradenovec: a gene-based drug for the treatment of operable high-grade glioma. Future Oncol. 2010 Nov;6(11):1691-710.