7-[(4-Fluorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
AlkaPlorer ID: AK371686
Synonym: None
IUPAC Name: 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
Structure
SMILES: C=CCNC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=C(F)C=C1
InChI: InChI=1S/C17H18FN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,19,20)
InChIKey: DWBRQZYYESCGBK-UHFFFAOYSA-N
Reference
PubChem CID: 3144868
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 343.362
TPSA？: 73.85
MolLogP？: 1.2189999999999996
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli K-12 | Beta-lactamase AmpC | Potency | 1412.5 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 7307.8 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 20596.2 | nM | None |
| Homo sapiens | Geminin | Potency | 115.8 | nM | None |
| Homo sapiens | Huntingtin | Potency | 562.3 | nM | None |
| Homo sapiens | Nuclear factor erythroid 2-related factor 2 | Potency | 8199.5 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 6309.6 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 35481.3 | nM | None |
| Homo sapiens | Survival motor neuron protein | Potency | 12589.3 | nM | None |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 25118.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 2310.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 6513.1 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 5011.9 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 7079.5 | nM | None |
| Mus musculus | Protein Wnt-3a | IC50 | 5060.0 | nM | None |
| Mus musculus | Zinc finger protein GLI1 | IC50 | 6150.0 | nM | None |
| None | NON-PROTEIN TARGET | IC50 | 20000.0 | nM | None |
| None | Unchecked | IC50 | 892.0 | nM | None |
| None | Unchecked | IC50 | 1130.0 | nM | None |
| None | Unchecked | Potency | 6309.6 | nM | None |
| None | Unchecked | Potency | 12995.3 | nM | None |
| None | Unchecked | Potency | 14125.4 | nM | None |
| None | Unchecked | Potency | 29092.9 | nM | None |