Details of the Drug

General Information of Drug (ID: DM9OEJT)

Drug Name

2'-deoxythymidine triphosphate

Synonyms

Thymidine-5'-triphosphate; dTTP; thymidine 5'-triphosphate; Deoxy-TTP; Deoxythymidine 5'-triphosphate; 2'-Deoxythymidine triphosphate; 5'-TTP; THYMIDINE-5'-TRIPHOSPHATE; thymidine 5'-(tetrahydrogen triphosphate); TTP (nucleotide); thymidine triphosphate; pppdT; TTP; UNII-QOP4K539MU; 5-Methyl-dUTP; dThd5'PPP; CHEBI:18077; EINECS 206-669-7; QOP4K539MU; CHEMBL363559; 2'-Deoxythymidine 5'-triphosphate; 18423-43-3; [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate; DEOXYTHYMIDINE_TRIPHOSPHATE; Thymidine-5'-Triphosphate

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): 3

Molecular Weight (mw)

482.17

Logarithm of the Partition Coefficient (xlogp)

-5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C10H17N2O14P3
IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N

Cross-matching ID

PubChem CID: 64968
ChEBI ID: CHEBI:18077
CAS Number: 365-08-2
UNII: QOP4K539MU
DrugBank ID: DB02452
TTD ID: D09WYY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[2]
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[3]
Mycobacterium Thymidine monophosphate kinase (MycB tmk)	TT5B8AX	KTHY_MYCTU	Inhibitor	[4]
Thymidine kinase 1 (TK1)	TTP3QRF	KITH_HUMAN	Inhibitor	[4]

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

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	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. (Ligand id: 5505).
2	Inhibition of human hepatitis B virus DNA polymerase and duck hepatitis B virus DNA polymerase by triphosphates of thymidine analogs and pharmacokinetic properties of the corresponding nucleosides. JMed Virol. 1988 Dec;26(4):353-62.
3	Synthesis of 2',3'-dideoxynucleoside 5'-alpha-P-borano-beta,gamma-(difluoromethylene)triphosphates and their inhibition of HIV-1 reverse transcript... J Med Chem. 2005 Apr 7;48(7):2695-700.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.