| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001837 | 7 |
|
515.570 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H29N5O5/c34-25(29-19-22-9-6-18-38-22)12-13-32-27(36)23-10-4-5-11-24(23)33(28(32)37)20-26(35)31-16-14-30(15-17-31)21-7-2-1-3-8-21/h1-11,18H,12-17,19-20H2,(H,29,34) |
| InChI Key | FQEQFUDJBMEQEX-UHFFFAOYSA-N |
| SMILES | O=C(CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1 |
| Molecular Formula | C28H29N5O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | 1.812 | Computed by RDKit |
| Heavy Atom Count | 38 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| Topological Polar Surface Area | 109.790 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Survival motor neuron protein | Potency | = | 891.3 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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 |
| 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 | |
| Unchecked | Potency | 28183.8 | nM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists: Cytotox Screen. (Class of assay: confirmatory) | CHEMBL1201862 | |