Structure

InChI Key FBSMERQALIEGJT-UHFFFAOYSA-N
Smiles CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChI
InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20Cl2N2S
Molecular Weight 355.33
AlogP 4.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 6.48
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Metabolites Network

visNetwork

Bioactivity

Mechanism of Action Action Reference
D2-like dopamine receptor antagonist ANTAGONIST ISBN PubMed Wikipedia
Protein: Serotonin 2a (5-HT2a) receptor

Description: 5-hydroxytryptamine receptor 2A

Organism : Homo sapiens

P28223 ENSG00000102468
Assay Description Organism Bioactivity Reference
Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells None 673.0 nM
Compound was evaluated for the binding affinity against [3H]U-86,170-labeled D2 sites in cloned CHO cells None 3.0 nM
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 10.22 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 2.59 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 12.47 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 8.66 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 24.94 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 0.59 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans 2.71 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -10.37 %
Reduction of SARS spike protein-mediated cell fusion using BlaM pseudovirus assay system in BSC1 cells Chlorocebus aethiops 90.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -15.62 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 17.09 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 17.09 %

Cross References

Resources Reference
ChEBI 3649
ChEMBL CHEMBL1713
FDA SRS 9WP59609J6
Guide to Pharmacology 83
KEGG C07952
PDB Z80
PubChem 6240
SureChEMBL SCHEMBL41771
ZINC ZINC00044027