| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000031 | 2 |
|
311.389 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H21N5O/c1-3-12-5-4-6-13(7-12)8-14(11(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h4-7,9-11,14,23H,3,8H2,1-2H3,(H2,18,19,20)/t11-,14+/m0/s1 |
| InChI Key | OHCHJABKLRHRDP-SMDDNHRTSA-N |
| SMILES | CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1 |
| Molecular Formula | C17H21N5O |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 2.135 | Computed by RDKit |
| Heavy Atom Count | 23 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 89.850 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine deaminase | Ki | = | 133.0 | nM | Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA) | CHEMBL1130858 |
| Adenosine deaminase | Ki | = | 133.0 | nM | Inhibition of Adenosine deaminase (ADA) of calf intestine | CHEMBL1133542 |