7-(1-(4-fluoro-3-(trifluoromethoxy)phenyl)ethyl)-5H-thiazolo[4,5-b][1,4]thiazin-6(7H)-one

ID: ALA3287212

Chembl Id: CHEMBL3287212

PubChem CID: 90644552

Max Phase: Preclinical

Molecular Formula: C14H10F4N2O2S2

Molecular Weight: 378.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1ccc(F)c(OC(F)(F)F)c1)N1C(=O)CSc2ncsc21

Standard InChI:  InChI=1S/C14H10F4N2O2S2/c1-7(20-11(21)5-23-12-13(20)24-6-19-12)8-2-3-9(15)10(4-8)22-14(16,17)18/h2-4,6-7H,5H2,1H3

Standard InChI Key:  HSHNHQXVNDWYCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287212

   7-[1-[4-Fluoro-3-(trifluoromethoxy)phenyl]ethyl]-[1,3]thiazolo[4,5-b][1,4]thiazin-6-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: 378.37

Molecular Weight (Monoisotopic): 378.0120

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.31

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.41

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