| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000025 | 2 |
|
387.396 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18?/m1/s1 |
| InChI Key | YUPMHVHUPBAVAS-PZGKNFOESA-N |
| SMILES | COc1cccc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c1 |
| Molecular Formula | C18H21N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.059 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 134.780 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A2 receptor | MPR | = | 0.5 | Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery | CHEMBL1123294 | |
| ADMET | k' | = | 1.54 | Index of hydrophobicity (k') | CHEMBL1123294 | |