N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide
AlkaPlorer ID: AK366352
Synonym: None
IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
Structure
SMILES: CCN1C(SCC(=O)NC2=C(C)N(C)N(C3=CC=CC=C3)C2=O)=NC2=C1C(=O)N(C)C(=O)N2C
InChI: InChI=1S/C22H25N7O4S/c1-6-28-17-18(25(3)22(33)26(4)20(17)32)24-21(28)34-12-15(30)23-16-13(2)27(5)29(19(16)31)14-10-8-7-9-11-14/h7-11H,6,12H2,1-5H3,(H,23,30)
InChIKey: DKEGLNNQRSERFN-UHFFFAOYSA-N
Reference
PubChem CID: 1072636
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 483.55400000000026
TPSA？: 117.85
MolLogP？: 0.9822199999999992
Number of H-Donors: 1
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Beta-glucocerebrosidase | Potency | 8912.5 | nM | None |
| Homo sapiens | Geminin | Potency | 6513.1 | nM | None |
| Homo sapiens | Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 39810.7 | nM | None |
| Homo sapiens | Relaxin receptor 1 | Potency | 15848.9 | nM | None |
| Homo sapiens | Relaxin receptor 1 | Potency | 24529.7 | nM | None |
| Homo sapiens | Relaxin receptor 1 | Potency | 38876.9 | nM | None |
| Homo sapiens | Relaxin receptor 2 | Potency | 30881.0 | nM | None |
| Homo sapiens | Vasopressin V1b receptor | Potency | 34649.1 | nM | None |
| None | Unchecked | Potency | 16360.1 | nM | None |
| None | Unchecked | Potency | 35481.3 | nM | None |