| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.002909 | 2 | NB-001 |
|
264.333 | ||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16) |
| InChI Key | CVPTTZZCRDVGSU-UHFFFAOYSA-N |
| SMILES | Nc1ncnc2c1ncn2CCNCCCCCO |
| Molecular Formula | C12H20N6O |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 0.161 | Computed by RDKit |
| Heavy Atom Count | 19 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 101.880 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Brain adenylate cyclase 1 | IC50 | = | 10000.0 | nM | Inhibition of AC1 (unknown origin) expressed in HEK293 cells assessed as decrease in Ca2+/calmodulin-mediated cAMP accumulation by enzyme immunoassay | CHEMBL4382248 |