General Information of Drug (ID: DMT3S72)

Drug Name
(South)-Methanocarba-Thymidine
Synonyms
(SOUTH)-METHANOCARBA-THYMIDINE; south-methanocarbathymidine; 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione; SCT; 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine; (1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexane; [(S)-Methanocarba-T]; South-Methanocarba-thymine; AC1L9L1U; 2'-exo-Methanocarbathymidine; CHEBI:45586; XRMLXZVSFIBRRJ-PEFMBERDSA-N; DB02921
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) 252.27
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H16N2O4
IUPAC Name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione
Canonical SMILES
CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKey
XRMLXZVSFIBRRJ-PEFMBERDSA-N
Cross-matching ID
PubChem CID
447628
ChEBI ID
CHEBI:45586
DrugBank ID
DB02921
TTD ID
D07OOW

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) 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.