| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004083 | 7 |
|
557.699 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C31H39N7O3/c1-40-23-38-18-13-29(36-31(38)39)32-15-19-37-16-11-25(12-17-37)21-41-26-9-10-27-28(20-26)34-22-35-30(27)33-14-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-10,13,18,20,22,25H,5,8,11-12,14-17,19,21,23H2,1H3,(H,32,36,39)(H,33,34,35) |
| InChI Key | NDOWDWQECFOUFE-UHFFFAOYSA-N |
| SMILES | COCn1ccc(NCCN2CCC(COc3ccc4c(NCCCc5ccccc5)ncnc4c3)CC2)nc1=O |
| Molecular Formula | C31H39N7O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Unmatch
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| Calculated Properties | ||
|---|---|---|
| logP | 4.038 | Computed by RDKit |
| Heavy Atom Count | 41 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 14 | Computed by RDKit |
| Topological Polar Surface Area | 106.430 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | = | 44.0 | % | Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site at 32 uM after 1 hr by fluorescence assay relative to control | CHEMBL4014314 |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | = | 10.0 | % | Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site at 10 uM after 1 hr by fluorescence assay relative to control | CHEMBL4014314 |
| DNA (cytosine-5)-methyltransferase 1 | Inhibition | = | 0.0 | % | Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex at 32 uM after 1 hr by scintillation counting method relative to control | CHEMBL4014314 |
| DNA (cytosine-5)-methyltransferase 1 | Inhibition | = | 11.0 | % | Inhibition of full length His-tagged human DNMT1 using SAM/[methyl-3H]SAM assessed as reduction of methylation in biotinylated hemimethylated DNA duplex at 100 uM after 1 hr by scintillation counting method relative to control | CHEMBL4014314 |