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

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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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.41

Molecular Weight (Monoisotopic): 379.1002

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 110.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.83

CX Basic pKa: 0.23

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np 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

Source(1):

• Scientific Literature