ADENOSINE TRIPHOSPHATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8L70Q75FXE

Structure
InChI Key ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Smile Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16N5O13P3
Molecular Weight 507.18
AlogP -1.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 279.13
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- 2800-12000 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase TAK1 subfamily
- - 2800 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 1300-1300 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 1300-1300 - -
Enzyme Oxidoreductase
- - 130000 610000 -
Enzyme Transferase
- - - 200000 0
Enzyme
- 2800-12000 1300-1300 200000 0
Ion channel Ligand-gated ion channel P2X receptor
1000-1000 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
30.1-11700 251188.64 - - 63
Other cytosolic protein
1500000 17300 436 - -
Other membrane protein
19000 3241 - - -
Unclassified protein
- - 1920 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder, Major 2 D003865 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials
Alzheimer Disease 2 D000544 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 15422
ChEMBL CHEMBL14249
DrugBank DB00171
DrugCentral 91
EPA CompTox DTXSID6022559
FDA SRS 8L70Q75FXE
Human Metabolome Database HMDB00538
Guide to Pharmacology 1713
KEGG C00002
PDB ATP
PharmGKB PA164743471
PubChem 5957
SureChEMBL SCHEMBL8979
ZINC ZINC000004261765
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