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: CHEBI:40730
CAS Number: 3768-14-7
DrugBank ID: DB03148
TTD ID: D0O9GJ

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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
Ecto-5'-nucleotidase (CD73)	DTT	NT5E	9.56E-01	0.33	0.37

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 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.