Details of the Drug

General Information of Drug (ID: DMYE5LJ)

Drug Name
DEOXYCYTIDINE
Synonyms
Cytosine deoxyribonucleoside; 2'-dC; bmse000323; ACMC-209rv6; CYTIDINE, 2'-DEOXY-; Cytosine deoxy nucleoside hydrochloride; 4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one; Desoxycytidine; 4-amino-1-(2-deoxypentofuranosyl)pyrimidin-2(1H)-one; 4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one; 3h-deoxycytidine; 4-amino-1-(4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one; 40093-94-5; AC1L19OG; TimTec1_003892; NCIOpen2_004589; Oprea1_817993
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 227.22
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H13N3O4
IUPAC Name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Canonical SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
InChI
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
InChIKey
CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Cross-matching ID
PubChem CID
13711
ChEBI ID
CHEMBL15698
CAS Number
951-77-9
UNII
0W860991D6
DrugBank ID
DB02594
TTD ID
D0RX7Z
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sodium/nucleoside cotransporter 1 (SLC28A1) OTXWVV9O S28A1_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute myeloid leukaemia
ICD Disease Classification 2A60
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 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 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.
3 Differential transport of cytosine-containing nucleosides by recombinant human concentrative nucleoside transporter protein hCNT1. Nucleosides Nucleotides Nucleic Acids. 2000 Jan-Feb;19(1-2):415-34. doi: 10.1080/15257770008033018.