Details of the Drug

General Information of Drug (ID: DMRGFEM)

Drug Name
alphabeta-methyleneADP
Synonyms
Phosphomethylphosphonic acid adenosyl ester; Adenosine 5'-methylenediphosphate; phosphomethylphosphonic acid adenosyl ester; 3768-14-7; alpha,beta-methylene ADP; MethADP; AMP-CP; UNII-0T2A5439OE; Adenosine, 5'-(trihydrogen methylenebis(phosphonate)); EINECS 223-194-0; NSC 614641; ALPHA,BETA-METHYLENEADENOSINE 5'-DIPHOSPHATE; Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate); CHEBI:40730; 0T2A5439OE; ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE; AMPCP; 5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine; Adenosine 5'-(alpha,beta-methylene)diphosphoric acid; alpha,beta-methyleneadenosine 5'-diphosphate (alphabetameADP); [alphabetaCH2]ADP; Phosphomethylphosphonic Acid Adenosyl Ester
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): 3 Molecular Weight (mw) 425.23
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C11H17N5O9P2
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N
InChI
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey
OLCWZBFDIYXLAA-IOSLPCCCSA-N
Cross-matching ID
PubChem CID
92199
ChEBI ID
CHEMBL583969
CAS Number
3768-14-7
UNII
0T2A5439OE
DrugBank ID
DB03148
TTD ID
D0O9GJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ecto-5'-nucleotidase (CD73) TTK0O6Y 5NTD_HUMAN Inhibitor [2]
Human Deoxyribonucleic acid (hDNA) TTUTN1I NOUNIPROTAC Inhibitor [3]
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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
Ecto-5'-nucleotidase (CD73) DTT NT5E 9.56E-01 0.33 0.37
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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: 5092).
2 5'-Nucleotidase from smooth muscle of small intestine and from brain. Inhibition of nucleotides. Biochemistry. 1975 Jun 3;14(11):2362-6.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.