4-[1-(4-Fluoro-3-trifluoromethoxy-phenyl)-ethyl]-1,1-dioxo-1,4-dihydro-2H-1lambda(6)-thieno[3,2-b][1,4]thiazin-3-one

ID: ALA3287207

Chembl Id: CHEMBL3287207

PubChem CID: 90644551

Max Phase: Preclinical

Molecular Formula: C15H11F4NO4S2

Molecular Weight: 409.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1ccc(F)c(OC(F)(F)F)c1)N1C(=O)CS(=O)(=O)c2ccsc21

Standard InChI:  InChI=1S/C15H11F4NO4S2/c1-8(9-2-3-10(16)11(6-9)24-15(17,18)19)20-13(21)7-26(22,23)12-4-5-25-14(12)20/h2-6,8H,7H2,1H3

Standard InChI Key:  JLDAMWQKGBMEFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287207

   4-[1-[4-Fluoro-3-(trifluoromethoxy)phenyl]ethyl]-1,1-dioxothieno[3,2-b][1,4]thiazin-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.38

Molecular Weight (Monoisotopic): 409.0066

AlogP: 3.67

#Rotatable Bonds: 3

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.54

References

1. Blass B..  (2014)  Fused Thiazin-3-ones as KCa3.1 Inhibitors.,  5  (5): [PMID:24900861] [10.1021/ml500090s]

Source

Source(1):

• Scientific Literature