Details of the Drug

General Information of Drug (ID: DM6SV7I)

Drug Name
(N)methanocarba-UTP
Synonyms (N)methanocarba-UTP; GTPL1740; ({[({[4-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,3-dihydroxybicyclo[3.1.0]hexan-1-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
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): 3 Molecular Weight (mw) 494.18
Logarithm of the Partition Coefficient (xlogp) -5.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C11H17N2O14P3
IUPAC Name
[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Canonical SMILES
C1C2C1(C(C(C2N3C=CC(=O)NC3=O)O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C11H17N2O14P3/c14-6-1-2-13(10(17)12-6)7-5-3-11(5,9(16)8(7)15)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5,7-9,15-16H,3-4H2,(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20)
InChIKey
XWFVJTIKQWQNID-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44309485
TTD ID
D0M8DU

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1740).
2 Methanocarba modification of uracil and adenine nucleotides: high potency of Northern ring conformation at P2Y1, P2Y2, P2Y4, and P2Y11 but not P2Y6 receptors. J Med Chem. 2002 Jan 3;45(1):208-18.