| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.004225 | 7 |
|
517.634 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C28H35N7O3/c1-37-21-35-17-12-26(34-28(35)36)30-16-15-29-13-6-18-38-23-10-11-24-25(19-23)32-20-33-27(24)31-14-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-12,17,19-20,29H,5-6,9,13-16,18,21H2,1H3,(H,30,34,36)(H,31,32,33) |
| InChI Key | YCAUOINWAVXVHZ-UHFFFAOYSA-N |
| SMILES | COCn1ccc(NCCNCCCOc2ccc3c(NCCCc4ccccc4)ncnc3c2)nc1=O |
| Molecular Formula | C28H35N7O3 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Unmatch
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| Calculated Properties | ||
|---|---|---|
| logP | 3.306 | Computed by RDKit |
| Heavy Atom Count | 38 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 10 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 16 | Computed by RDKit |
| Topological Polar Surface Area | 115.220 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | = | 0.0 | % | 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 | = | 0.0 | % | 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 | = | 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 100 uM after 1 hr by scintillation counting method relative to control | CHEMBL4014314 |