| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000090 | 2 |
|
313.339 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C11H15N5O4S/c1-21-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1 |
| InChI Key | AJNDEAZTAFKOOO-KQYNXXCUSA-N |
| SMILES | CSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
| Molecular Formula | C11H15N5O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.258 | Computed by RDKit |
| Heavy Atom Count | 21 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 139.540 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Ki | = | 33000.0 | nM | Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis | CHEMBL1649089 |
| Plasma | Drug metabolism | Drug level in human plasma treated with P'1,P'4-di-(2 methylthio-5'-adenosine) P'1,P'4-dithio-P'2,P'3-chloromethylenetetraphosphate, sodium salt at 50 uM after 77 hrs by HPLC analysis | CHEMBL3745686 | |||
| Plasma | Drug metabolism | Drug level in rat plasma treated with P'1,P'4-di-(2 methylthio-5'-adenosine) P'1,P'4-dithio-P'2,P'3-chloromethylenetetraphosphate, sodium salt at 50 uM after 77 hrs by HPLC analysis | CHEMBL3745686 | |||