| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000020 | 2 |
|
549.263 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C13H22N5O13P3/c1-2-3-6(29-33(24,25)31-34(26,27)30-32(21,22)23)10-8(19)9(20)13(28-10)18-5-17-7-11(14)15-4-16-12(7)18/h4-6,8-10,13,19-20H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,14,15,16)(H2,21,22,23)/t6?,8-,9+,10+,13+/m0/s1 |
| InChI Key | DTPQBXDJPLZKNI-LZRFXJGWSA-N |
| SMILES | CCCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C13H22N5O13P3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -0.460 | Computed by RDKit |
| Heavy Atom Count | 34 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 14 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 279.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| S-adenosylmethionine synthetase gamma form | Ki | = | 48000.0 | nM | Inhibitory constant against rat kidney Methionine adenosyltransferase II, activity expressed as Ki | CHEMBL1123521 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 37000.0 | nM | Competitive inhibition of rat methionine adenosyltransferase, activity expressed as Ki | CHEMBL1123521 |
| S-adenosylmethionine synthetase gamma form | Inhibition potency | = | 2.92 | Inhibitory potency against rat Methionine adenosyltransferase II | CHEMBL1123521 | |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Inhibition potency | = | 3.78 | Inhibitory potency against rat methionine adenosyltransferase was reported | CHEMBL1123521 | |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Inhibition potency T/II | = | 1.3 | Relative inhibitory potency T/II in rat methionine adenosyltransferase | CHEMBL1123521 | |