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

ID: ALA3287205

Chembl Id: CHEMBL3287205

PubChem CID: 72703815

Max Phase: Preclinical

Molecular Formula: C15H10F4N2O4S

Molecular Weight: 390.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CS(=O)(=O)c2cccnc2N1Cc1ccc(F)c(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C15H10F4N2O4S/c16-10-4-3-9(6-11(10)25-15(17,18)19)7-21-13(22)8-26(23,24)12-2-1-5-20-14(12)21/h1-6H,7-8H2

Standard InChI Key:  AARWDDKVRQFBKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287205

   4-[[4-Fluoro-3-(trifluoromethoxy)phenyl]methyl]-1,1-dioxopyrido[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: 390.31

Molecular Weight (Monoisotopic): 390.0297

AlogP: 2.44

#Rotatable Bonds: 3

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.68

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