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], [2], [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 482.17
Topological Polar Surface Area (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
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) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

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