| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.001630 | 2 |
|
667.424 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H28N7O14P3S/c17-7(16(26)27)1-3-41-4-2-8(36-40(33,34)37-39(31,32)22-38(28,29)30)12-10(24)11(25)15(35-12)23-6-21-9-13(18)19-5-20-14(9)23/h5-8,10-12,15,24-25H,1-4,17H2,(H,26,27)(H,33,34)(H2,18,19,20)(H4,22,28,29,30,31,32)/t7?,8-,10-,11+,12+,15+/m0/s1 |
| InChI Key | YSQBQFZXWAVDTE-AZHGDPIHSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CCSCCC(N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C16H28N7O14P3S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.762 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 16 | Computed by RDKit |
| Hydrogen Bond Donor Count | 10 | Computed by RDKit |
| Rotatable Bond Count | 15 | Computed by RDKit |
| Topological Polar Surface Area | 345.250 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 270.0 | nM | Compound was tested for inhibition constant with kidney form of M-2 variants of Rat methionine adenosyltransferase when ATP was the variable substrate | CHEMBL1124617 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 5400.0 | nM | Compound was tested for inhibition constant with kidney form of M-2 variants of Rat methionine adenosyltransferase when Methionine was the variable substrate | CHEMBL1124617 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 410.0 | nM | Compound was tested for inhibition constant with kidney form of M-T variants of Rat methionine adenosyltransferase when ATP was the variable substrate | CHEMBL1124617 |
| S-adenosylmethionine synthetase (MAT 1 and MAT 2) | Ki | = | 2700.0 | nM | Compound was tested for inhibition constant with kidney form of M-T variants of Rat methionine adenosyltransferase when Methionine was the variable substrate | CHEMBL1124617 |