Details of the Drug

General Information of Drug (ID: DMWV5C3)

Drug Name

[3H]alphabeta-meATP

Synonyms

Diphosphomethylphosphonic acid adenosyl ester; alpha,beta-Methylene ATP; alpha,beta-meATP; 7292-42-4; UNII-NYX13NT29D; diphosphomethylphosphonic acid adenosyl ester; alpha,beta-Methyleneadenosine 5'-triphosphate; EINECS 230-723-9; NYX13NT29D; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE; CHEMBL132722; CHEBI:35056; 5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine; 5'-(Hydrogen((hydroxy(phosphonooxy)phosphinyl)methyl)phosphonate)adenosine; adenosine 5'-[alpha,beta-methylene]triphosphate; AMP-CPP; Adenosine 5'-(hydrogen; Alpha,Beta-Methyleneadenosine-5'-Triphosphate

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): 4

Molecular Weight (mw)

505.21

Logarithm of the Partition Coefficient (xlogp)

-5.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C11H18N5O12P3
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic 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)OP(=O)(O)O)O)O)O)N
InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N

Cross-matching ID

PubChem CID: 91557
ChEBI ID: CHEBI:35056
CAS Number: 7292-42-4
UNII: NYX13NT29D
DrugBank ID: DB02596
TTD ID: D00QLM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenylate cyclase (ADCY)	TT2QM9D	NOUNIPROTAC	Inhibitor	[2]
Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK)	TT38ECI	HPPK_ECOLI	Inhibitor	[2]
Bacterial NH(3)-dependent NAD(+) synthetase (Bact nadE)	TT8WCXO	NADE_ECOLI	Inhibitor	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

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: 5405).
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.