| Compound Info | |||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||||||||||
|
NAs.000271 | 2 | PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER |
|
505.210 | ||||||||||||||||||||||
| Chemical Representations | |
|---|---|
| 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 |
| InChI Key | UFZTZBNSLXELAL-IOSLPCCCSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C11H18N5O12P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.518 | Computed by RDKit |
| Heavy Atom Count | 31 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 13 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 269.900 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| P2Y purinoceptor 1 | EC50 | > | 100000.0 | nM | Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes | CHEMBL1135773 |
| Purinergic receptor P2Y12 | EC50 | > | 100000.0 | nM | Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12) | CHEMBL1135773 |
| P2X purinoceptor 1 | EC50 | = | 2000.0 | nM | Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 ) | CHEMBL1135773 |
| P2X purinoceptor 3 | EC50 | = | 9200.0 | nM | The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 3 uM, expressed in Xenopus oocytes | CHEMBL1135773 |
| P2Y purinoceptor 1 | NE | Agonist activity by measuring Purinoceptor P2Y1-promoted phospholipase C activity in turkey erythrocyte membranes; No effect as either agonist or antagonist at 10 uM | CHEMBL1135410 | |||
| Purinergic receptor P2Y1 | NE | Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 1; No effect as either agonist or antagonist at 10 uM | CHEMBL1135410 | |||
| Purinergic receptor P2Y2 | NE | Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2; No effect as either agonist or antagonist at 10 uM | CHEMBL1135410 | |||
| S-adenosylmethionine synthetase gamma form | Ki | nM | Inhibitory constant against rat kidney Methionine adenosyltransferase II; Not determined | CHEMBL1123521 | ||
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | nM | Inhibitory constant against rat Methionine adenosyltransferase was reported; Not determined | CHEMBL1123521 | ||
| Glycerol kinase | Ki | = | 300000.0 | nM | Tested for its binding affinity against glycerol kinase (ATP competitive inhibition) | CHEMBL1130575 |
| No relevant target | pKa | = | 8.4 | pKa value was evaluated | CHEMBL1130575 | |
| Aldehyde dehydrogenase 1A1 | Potency | = | 39810.7 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | CHEMBL1201862 |
| No relevant target | pKa | = | 8.4 | Conversion of compound to its pyrophosphate assessed as acid dissociation constant (second deprotonation) | CHEMBL3217618 | |