ELETRIPTAN HYDROBROMIDE

ID: ALA5306911

Chembl Id: CHEMBL5306911

Max Phase: Preclinical

Molecular Formula: C22H26N2O2S

Molecular Weight: 382.53

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCCC1Cc1c[nH]c2cc(CCS(=O)(=O)c3ccccc3)ccc12

Standard InChI:  InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-14-17(9-10-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3

Standard InChI Key:  RFCXSVIQTUCELA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5306911

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Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 382.53Molecular Weight (Monoisotopic): 382.1715AlogP: 3.82#Rotatable Bonds: 6
Polar Surface Area: 53.17Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.78CX LogP: 3.77CX LogD: 1.43
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.71Np Likeness Score: -0.67

References

1. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL..  (2019)  Mapping human microbiome drug metabolism by gut bacteria and their genes.,  570  (7762): [PMID:31158845] [10.1038/s41586-019-1291-3]