3'-[(2-chlorobenzyl)thio]-5-fluoro-7'H-spiro[indole-3,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepin]-2(1H)-one
AlkaPlorer ID: AK382947
Synonym: None
IUPAC Name: 3'-[(2-chlorophenyl)methylsulfanyl]-5-fluorospiro[1H-indole-3,6'-7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]-2-one
Structure
SMILES: O=C1NC2=CC=C(F)C=C2C12NC1=CC=CC=C1C1=NN=C(SCC3=CC=CC=C3Cl)N=C1O2
InChI: InChI=1S/C24H15ClFN5O2S/c25-17-7-3-1-5-13(17)12-34-23-28-21-20(30-31-23)15-6-2-4-8-18(15)29-24(33-21)16-11-14(26)9-10-19(16)27-22(24)32/h1-11,29H,12H2,(H,27,32)
InChIKey: FWARKQAKPIPKQZ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 491.9350000000002
TPSA？: 89.03
MolLogP？: 5.232800000000003
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2) | Dengue virus type 2 NS3 protein | IC50 | 100000.0 | nM | None |
| Equus caballus | Ferritin light chain | Potency | 8912.5 | nM | None |
| Escherichia coli | Beta-galactosidase | EC50 | 40000.0 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 25118.9 | nM | None |
| Homo sapiens | Arachidonate 15-lipoxygenase, type II | Potency | 19952.6 | nM | None |
| Homo sapiens | Bromodomain adjacent to zinc finger domain protein 2B | Potency | 44668.4 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | 17782.79 | nM | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | 17782.79 | nM | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | 2511.89 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | 25118.86 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | 4466.84 | nM | None |
| Homo sapiens | DNA polymerase eta | Potency | 14125.4 | nM | None |
| Homo sapiens | Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 10000.0 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4A | Potency | 56234.1 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 39810.7 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 28183.8 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 35481.3 | nM | None |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 15848.9 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | Potency | 21192.3 | nM | None |
| Homo sapiens | Type-1 angiotensin II receptor | IC50 | 25534.0 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 18356.4 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 32642.7 | nM | None |
| Influenza A virus | Nonstructural protein 1 | Potency | 19952.6 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 827.5 | nM | None |
| None | Unchecked | Potency | 631.0 | nM | None |
| None | Unchecked | Potency | 10000.0 | nM | None |