| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001092 | 2 |
|
637.398 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C15H26N7O13P3S/c16-6(15(25)26)1-2-39-7(3-36(27,28)35-38(32,33)21-37(29,30)31)11-9(23)10(24)14(34-11)22-5-20-8-12(17)18-4-19-13(8)22/h4-7,9-11,14,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)(H4,21,29,30,31,32,33)/t6?,7?,9-,10+,11+,14+/m0/s1 |
| InChI Key | RTAYUEJXPJZOBR-SGAZCIHWSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(CP(=O)(O)OP(=O)(O)NP(=O)(O)O)SCCC(N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C15H26N7O13P3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -2.084 | Computed by RDKit |
| Heavy Atom Count | 39 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 15 | Computed by RDKit |
| Hydrogen Bond Donor Count | 10 | Computed by RDKit |
| Rotatable Bond Count | 13 | Computed by RDKit |
| Topological Polar Surface Area | 336.020 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| S-adenosylmethionine synthetase gamma form | Ki | = | 16000.0 | nM | Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable substrate (60 uM) | CHEMBL1123194 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 26000.0 | nM | Inhibition constant was evaluated with kidney (MAT-2) form of rat methionine adenosyltransferase, when methionine was the variable substrate (2 mM) | CHEMBL1123194 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 11000.0 | nM | Inhibition constant was evaluated on novikoff hepatoma (MAT-T) form of rat methionine adenosyltransferase, when ATP was the variable substrate (60 uM) | CHEMBL1123194 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 38000.0 | nM | Inhibition constant was evaluated on novikoff hepatoma (MAT-T) form of rat methionine adenosyltransferase, when methionine was the variable substrate (2 mM) | CHEMBL1123194 |