Details of the Drug

General Information of Drug (ID: DM37GYA)

Drug Name

BzATP

Synonyms

BzATP; 3'-O-(4-Benzoyl)benzoyl ATP; 3'-O-(4-Benzoylbenzoyl)ATP; 3'-O-(4-Benzoyl)benzoyladenosine 5'-triphosphate; UNII-4P5DXU1F8Q; 81790-82-1; 4P5DXU1F8Q; CHEBI:34316; Adenosine 5'-(tetrahydrogen triphosphate), 3'-(4-benzoylbenzoate); C24H24N5O15P3; ATP, Bz; AC1L3GPW; AC1Q6S3N; SCHEMBL3682844; GTPL1757; CHEMBL2407634; BDBM86488; ZINC8295154; 3'-o-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate); LS-177651; CAS_81790-82-1; C13744; 3'-O-(4-benzoylbenzoyl)adenosine 5'-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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

715.4

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C24H24N5O15P3
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI: InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N

Cross-matching ID

PubChem CID: 115205
ChEBI ID: CHEBI:34316
CAS Number: 81790-82-1
TTD ID: D06HDW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2X purinoceptor 1 (P2RX1)	TTJW7B3	P2RX1_HUMAN	Agonist	[2]
P2X purinoceptor 3 (P2RX3)	TT2THBD	P2RX3_HUMAN	Agonist	[3]
P2Y purinoceptor 11 (P2RY11)	TTYXPCO	P2Y11_HUMAN	Agonist	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interleukin-1 beta (IL1B)	OT0DWXXB	IL1B_HUMAN	Protein Interaction/Cellular Processes	[5]
P2X purinoceptor 7 (P2RX7)	OTNJ9XPL	P2RX7_HUMAN	Gene/Protein Processing	[5]

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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: 1757).
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).
3	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: 480).
4	Pharmacological characterization of the human P2Y11 receptor. Br J Pharmacol. 1999 Nov;128(6):1199-206.
5	-Nicotinamide Adenine Dinucleotide (-NAD) Inhibits ATP-Dependent IL-1 Release from Human Monocytic Cells. Int J Mol Sci. 2018 Apr 10;19(4):1126. doi: 10.3390/ijms19041126.