3-allyl-2-(benzylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
AlkaPlorer ID: AK437349
Synonym: None
IUPAC Name: 2-benzylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Structure
SMILES: C=CCN1C(SCC2=CC=CC=C2)=NC2=C(C1=O)C1(CCCCC1)CC1=CC=CC=C12
InChI: InChI=1S/C27H28N2OS/c1-2-17-29-25(30)23-24(28-26(29)31-19-20-11-5-3-6-12-20)22-14-8-7-13-21(22)18-27(23)15-9-4-10-16-27/h2-3,5-8,11-14H,1,4,9-10,15-19H2
InChIKey: KSEGLGJSSBNJML-UHFFFAOYSA-N
Reference
PubChem CID: 1581910
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 428.6010000000004
TPSA？: 34.89
MolLogP？: 6.146600000000006
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Liver | T1/2 | 0.01 | hr | 10.1016/j.bmc.2013.01.046 |
| Streptococcus pyogenes | Streptococcus pyogenes | T/C | 0.96 | None | 10.1016/j.bmc.2013.01.046 |
| Streptococcus pyogenes | Streptokinase | IC50 | 50000.0 | nM | 10.1016/j.bmc.2013.01.046 |
| Streptococcus pyogenes | Streptokinase | T/C | 0.57 | None | 10.1016/j.bmc.2013.01.046 |
| Streptococcus pyogenes | Streptokinase | T/C | 0.74 | None | 10.1016/j.bmc.2013.01.046 |
| None | No relevant target | Solubility | 9000.0 | nM | 10.1016/j.bmc.2013.01.046 |