ALMOTRIPTAN

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Synonyms
Status
Molecule Category Free-form
ATC N02CC05
UNII 1O4XL5SN61
EPA CompTox DTXSID5044289

Structure

InChI Key WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Smiles CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChI
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3O2S
Molecular Weight 335.47
AlogP 2.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 56.41
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 94.33-95.85
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 94.33-95.85

Cross References

Resources Reference
ChEBI 520985
ChEMBL CHEMBL1505
DrugBank DB00918
DrugCentral 128
FDA SRS 1O4XL5SN61
Human Metabolome Database HMDB0015054
Guide to Pharmacology 7110
PharmGKB PA10246
PubChem 123606
SureChEMBL SCHEMBL1957
ZINC ZINC000000018087
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