| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000010 | 2 |
|
385.424 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H23N5O4/c1-23(8-7-12-5-3-2-4-6-12)17-14-18(21-10-20-17)24(11-22-14)19-16(27)15(26)13(9-25)28-19/h2-6,10-11,13,15-16,19,25-27H,7-9H2,1H3/t13-,15-,16-,19?/m1/s1 |
| InChI Key | SCXRBDDXAKSTKT-XAUNWSGPSA-N |
| SMILES | CN(CCc1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O |
| Molecular Formula | C19H23N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.117 | 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 | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 116.760 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| ADMET | k' | = | 4.04 | HPLC capacity factor (k') | CHEMBL1123137 | |
| Alpha-1a adrenergic receptor | MPR | = | 0.018000000000000002 | Molar potency ratio was evaluated | CHEMBL1123137 | |
| No relevant target | pKa | = | 3.0 | Ionisation constant (pKa) | CHEMBL1123137 | |
| ADMET | k' | = | 3.79 | Index of hydrophobicity (k') | CHEMBL1123294 | |
| Adenosine A2 receptor | Activity | = | 7.3 | M g-1 | Binding affinity against A2 adenosine receptor | CHEMBL1123294 |
| Adenosine A2 receptor | K | = | 19855.0 | M-1 | Association constant against A2 adenosine receptor | CHEMBL1123294 |