ERLOSAMIDE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII 563KS2PQY5
EPA CompTox DTXSID1057666

Structure

InChI Key VPPJLAIAVCUEMN-GFCCVEGCSA-N
Smiles COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChI
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2O3
Molecular Weight 250.3
AlogP 0.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 67.43
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Bioactivity

Mechanism of Action Action Reference
Sodium channel alpha subunit blocker BLOCKER FDA PubMed Wikipedia
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 1 subunit alpha
Organism : Homo sapiens
P35498 ENSG00000144285
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 4 subunit alpha
Organism : Homo sapiens
P35499 ENSG00000007314
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 5 subunit alpha
Organism : Homo sapiens
Q14524 ENSG00000183873
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 9 subunit alpha
Organism : Homo sapiens
Q15858 ENSG00000169432
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 2 subunit alpha
Organism : Homo sapiens
Q99250 ENSG00000136531
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 3 subunit alpha
Organism : Homo sapiens
Q9NY46 ENSG00000153253
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 11 subunit alpha
Organism : Homo sapiens
Q9UI33 ENSG00000168356
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 8 subunit alpha
Organism : Homo sapiens
Q9UQD0 ENSG00000196876
Protein: Sodium channel alpha subunit
Description: Sodium channel protein type 10 subunit alpha
Organism : Homo sapiens
Q9Y5Y9 ENSG00000185313
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 1210 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 50119 - - -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 415-415 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human recombinant CA1 by stopped flow CO2 hydrase assay Homo sapiens 362.0 nM
Inhibition of human recombinant CA2 by stopped flow CO2 hydrase assay Homo sapiens 331.0 nM
Inhibition of human recombinant CA3 by stopped flow CO2 hydrase assay Homo sapiens 374.0 nM
Inhibition of human recombinant CA4 by stopped flow CO2 hydrase assay Homo sapiens 525.0 nM
Inhibition of human recombinant CA5B by stopped flow CO2 hydrase assay Homo sapiens 341.0 nM
Inhibition of human recombinant CA6 by stopped flow CO2 hydrase assay Homo sapiens 412.0 nM
Inhibition of human recombinant CA9 by stopped flow CO2 hydrase assay Homo sapiens 353.0 nM
Inhibition of human recombinant CA14 by stopped flow CO2 hydrase assay Homo sapiens 473.0 nM
Inhibition of mouse recombinant CA15 by stopped flow CO2 hydrase assay Mus musculus 461.0 nM
Binding affinity to human inactivated voltage-gated Na channel 1.7 expressed in HEK293 cells by patch-clamp technique Homo sapiens 182.0 nM
Binding affinity to rat inactivated voltage-gated Na channel 1.3 expressed in human HEK293 cells by patch-clamp technique Rattus norvegicus 415.0 nM
Inhibition of rat NaV1.3 expressed in HEK293 cells at -80V holding potential by whole-cell patch-Clamp method Rattus norvegicus 415.0 nM
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 4.39 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 6.205 %
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 -0.03 % 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 -0.03 %

Cross References

Resources Reference
ChEBI 135939
ChEMBL CHEMBL58323
DrugBank DB06218
DrugCentral 4310
FDA SRS 563KS2PQY5
Guide to Pharmacology 7472
PharmGKB PA166160048
SureChEMBL SCHEMBL35330
ZINC ZINC000000007673
CONTENTS