| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000081 | 2 |
|
371.397 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C18H21N5O4/c1-9-3-4-11(10(2)5-9)22-16-13-17(20-7-19-16)23(8-21-13)18-15(26)14(25)12(6-24)27-18/h3-5,7-8,12,14-15,18,24-26H,6H2,1-2H3,(H,19,20,22)/t12-,14-,15-,18?/m1/s1 |
| InChI Key | APQIAUXRPNCQAC-PZGKNFOESA-N |
| SMILES | Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1 |
| Molecular Formula | C18H21N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.798 | Computed by RDKit |
| Heavy Atom Count | 27 | 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 | 4 | 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 | = | 0.48 | Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery | CHEMBL1123294 | |
| ADMET | k' | = | 3.15 | Index of hydrophobicity (k') | CHEMBL1123294 | |