| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.001836 | 7 |
|
560.720 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C31H36N4O4S/c1-20-9-11-24(12-10-20)18-32-26(36)8-6-5-7-14-34-30(38)29-25(13-15-40-29)35(31(34)39)19-27(37)33-28-22(3)16-21(2)17-23(28)4/h9-13,15-17H,5-8,14,18-19H2,1-4H3,(H,32,36)(H,33,37) |
| InChI Key | BFSMLKMIVFOIJW-UHFFFAOYSA-N |
| SMILES | Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1 |
| Molecular Formula | C31H36N4O4S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 4.974 | Computed by RDKit |
| Heavy Atom Count | 40 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 102.200 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase beta | Potency | = | 79432.8 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | CHEMBL1201862 |