Details of the Drug

General Information of Drug (ID: DMKM6NQ)

Drug Name
Thymidine-5'-Phosphate
Synonyms Thymidine 5'-monophosphate; dTMP(-); thymidine 5'-phosphate(1-); CHEBI:46960; thymidine 5'-(hydrogen phosphate)
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): 1 Molecular Weight (mw) 322.21
Logarithm of the Partition Coefficient (xlogp) -2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C10H15N2O8P
IUPAC Name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
InChI
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey
GYOZYWVXFNDGLU-XLPZGREQSA-N
Cross-matching ID
PubChem CID
9700
ChEBI ID
CHEBI:17013
CAS Number
365-07-1
DrugBank ID
DB01643
TTD ID
D0ZH0I

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
Mycobacterium Thymidine monophosphate kinase (MycB tmk) TT5B8AX KTHY_MYCTU Inhibitor [1]
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [1]
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

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.