Details of the Drug

General Information of Drug (ID: DMA8F4N)

Drug Name

ITdU

Synonyms

3-Hydroxyandrost-5-en-17-one; Diandron, 17-Hormoforin; A-hydroxy-5-androsten-17-one; Spectrum_000661; SpecPlus_000094; Androst-5-en-17-one, 3-hydroxy-, (3.beta.)-; Spectrum3_000116; Spectrum5_000130; Spectrum4_001395; Spectrum2_000359; AC1L18FD; KBioSS_001141; KBioGR_001750; CHEMBL31399; DivK1c_006190; SPBio_000457; SCHEMBL9969169; KBio1_001134; KBio3_000872; KBio2_006277; KBio2_003709; KBio2_001141; CHEBI:95212; MolPort-003-891-893; ALBB-023670; CCG-38634; Androst-5-en-17-one, 3-hydroxy-

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)

288.4

Topological Polar Surface Area (xlogp)

3.2

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H28O2
IUPAC Name: 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES: CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3
InChIKey: FMGSKLZLMKYGDP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 76
ChEBI ID: CHEBI:95212
TTD ID: D01VKE

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	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Thymidine kinase 1 (TK1)	DTT	TK1	1.14E-03	0.26	0.75

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trichomonas vaginalis thymidine kinase: purification, characterization and search for inhibitors. Biochem J. 1998 Aug 15;334 ( Pt 1):15-22.
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	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.
4	Company report (Takara Bio)
5	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.
6	Pronounced antitumor effects and tumor radiosensitization of double suicide gene therapy. Clin Cancer Res. 1997 Nov;3(11):2081-8.
7	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
8	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.
9	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.
10	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.