Ethyl N-(8-amino-5-fluoro-1,1-dioxo-3-phenyl-3,4-dihydro-2H-1$l^6,4-benzothiazin-7-yl)carbamate

ID: ALA5201977

Chembl Id: CHEMBL5201977

PubChem CID: 168292335

Max Phase: Preclinical

Molecular Formula: C17H18FN3O4S

Molecular Weight: 379.41

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1cc(F)c2c(c1N)S(=O)(=O)CC(c1ccccc1)N2

Standard InChI:  InChI=1S/C17H18FN3O4S/c1-2-25-17(22)21-12-8-11(18)15-16(14(12)19)26(23,24)9-13(20-15)10-6-4-3-5-7-10/h3-8,13,20H,2,9,19H2,1H3,(H,21,22)

Standard InChI Key:  DOXIDJDNEIJENI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5201977

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Associated Targets(Human)

KCNQ2 Tclin Voltage-gated potassium channel subunit Kv7.2 (337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 379.41Molecular Weight (Monoisotopic): 379.1002AlogP: 2.92#Rotatable Bonds: 3
Polar Surface Area: 110.52Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 10.83CX Basic pKa: 0.23CX LogP: 1.58CX LogD: 1.58
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -0.87

References

1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P..  (2022)  Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype.,  71  [PMID:35671848] [10.1016/j.bmcl.2022.128841]

Source