| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.006075 | 7 |
|
479.905 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C22H14ClN5O4S/c23-17-9-15-18(27(17)13-6-4-11(5-7-13)16-10-33-21(24)25-16)19(29)28(22(32)26-15)14-3-1-2-12(8-14)20(30)31/h1-10H,(H2,24,25)(H,26,32)(H,30,31) |
| InChI Key | XJJWJDXENZWLAZ-UHFFFAOYSA-N |
| SMILES | Nc1nc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(-c5cccc(C(=O)O)c5)c(=O)c43)cc2)cs1 |
| Molecular Formula | C22H14ClN5O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Unmatch
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| Calculated Properties | ||
|---|---|---|
| logP | 3.527 | Computed by RDKit |
| Heavy Atom Count | 33 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| Topological Polar Surface Area | 136.000 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | EC50 | = | 630.96 | nM | Activation of full length human His/GST-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system after 1 hr by Z'Lyte assay | CHEMBL3856285 |