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

ID: ALA3287208

Chembl Id: CHEMBL3287208

PubChem CID: 72704626

Max Phase: Preclinical

Molecular Formula: C14H9F4NO4S2

Molecular Weight: 395.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CS(=O)(=O)c2sccc2N1Cc1ccc(F)c(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C14H9F4NO4S2/c15-9-2-1-8(5-11(9)23-14(16,17)18)6-19-10-3-4-24-13(10)25(21,22)7-12(19)20/h1-5H,6-7H2

Standard InChI Key:  ODTLNSGLXHNJMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287208

   1-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-4,4-dioxothieno[2,3-b][1,4]thiazin-2-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: 395.36

Molecular Weight (Monoisotopic): 394.9909

AlogP: 3.11

#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: 9.41

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.65

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