ERLOSAMIDE

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Synonyms
Status
Molecule Category Free-form
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

Pharmacology

Mechanism of Action Action Reference
Sodium channel alpha subunit blocker BLOCKER FDA PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 331-525 -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 182-415 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 182 - 331-525 -
Mus musculus
- - - 461 -
Rattus norvegicus
- 415-415 - - -

Target Conservation

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

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