Details of the Drug

General Information of Drug (ID: DMTNQCE)

Drug Name

L-betagamma-meATP

Synonyms

UFZTZBNSLXELAL-IOSLPCCCSA-N; AMP-PCP; beta,gamma-Methylene ATP; phosphomethylphosphonic acid adenylate ester; CHEMBL133463; CHEBI:40532; 5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine; ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE; ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE; 3469-78-1; adenosine 5'-beta,gamma-mu-methylenetriphosphate; ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid; AMPPCP; betagamma-methylene-adenosine 5'-triphosphate; Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C11H18N5O12P3
IUPAC Name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=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)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N

Cross-matching ID

PubChem CID: 91532
ChEBI ID: CHEBI:40532
CAS Number: 3469-78-1
DrugBank ID: DB03909
TTD ID: D0UG4S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Insulin receptor (INSR)	TTCBFJO	INSR_HUMAN	Inhibitor	[1]
P2X purinoceptor 1 (P2RX1)	TTJW7B3	P2RX1_HUMAN	Agonist	[2]
Pyridoxal kinase (PDXK)	TTXI3KF	PDXK_HUMAN	Inhibitor	[1]

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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
Insulin receptor (INSR)	DTT	INSR	1.03E-05	0.26	0.66

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	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. (Target id: 478).