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]
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) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 19
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
CHEMBL2407634
CAS Number
81790-82-1
TTD ID
D06HDW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.