Details of the Drug

General Information of Drug (ID: DM7KX2V)

Drug Name
N4-phenylethoxycytidine-5'-triphosphate
Synonyms N4-(phenylethoxy)-CTP; compound 15 [PMID:21528910]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 603.3
Logarithm of the Partition Coefficient (xlogp) -4.1
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C17H24N3O15P3
IUPAC Name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(2-phenylethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Canonical SMILES
C1=CC=C(C=C1)CCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI
InChI=1S/C17H24N3O15P3/c21-14-12(10-32-37(27,28)35-38(29,30)34-36(24,25)26)33-16(15(14)22)20-8-6-13(18-17(20)23)19-31-9-7-11-4-2-1-3-5-11/h1-6,8,12,14-16,21-22H,7,9-10H2,(H,27,28)(H,29,30)(H,18,19,23)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
InChIKey
WREOTYWODABZMH-DTZQCDIJSA-N
Cross-matching ID
PubChem CID
53262890
TTD ID
D07LYU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 4 (P2RY4) TT24DGP P2RY4_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrimidine nucleotides with 4-alkyloxyimino and terminal tetraphosphate delta-ester modifications as selective agonists of the P2Y(4) receptor. J Med Chem. 2011 Jun 23;54(12):4018-33.