| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000035 | 2 |
|
426.260 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H17Cl2N5O4/c18-9-1-2-10(19)8(3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17?/m1/s1 |
| InChI Key | WFTOPZOVBLXOPJ-IKYDMHQPSA-N |
| SMILES | OC[C@H]1OC(n2cnc3c(NCc4cc(Cl)ccc4Cl)ncnc32)[C@H](O)[C@@H]1O |
| Molecular Formula | C17H17Cl2N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.357 | Computed by RDKit |
| Heavy Atom Count | 28 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| Topological Polar Surface Area | 125.550 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Adenosine A2 receptor | MPR | = | 1.8 | Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery | CHEMBL1123294 | |
| ADMET | k' | = | 5.97 | Index of hydrophobicity (k') | CHEMBL1123294 | |