| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001797 | 9 |
|
365.434 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H27N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-12,23H,5-10H2,1-4H3 |
| InChI Key | PCYQLJRELVUXJI-UHFFFAOYSA-N |
| SMILES | CC(C)OCC(O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C |
| Molecular Formula | C17H27N5O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.180 | Computed by RDKit |
| Heavy Atom Count | 26 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 94.520 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | Potency | = | 32642.7 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Lipid Storage Modulators in Drosophila S3 Cells. (Class of assay: confirmatory) | CHEMBL1201862 |
| DNA polymerase beta | Potency | = | 89125.1 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | CHEMBL1201862 |
| Plasmodium falciparum | Potency | 11689.1 | nM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | CHEMBL1201862 | |
| DNA polymerase iota | Potency | 89125.1 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | CHEMBL1201862 | |