2-(2-Fluoroethoxy)-6-trifluoromethyl-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide

ID: ALA2289764

Chembl Id: CHEMBL2289764

PubChem CID: 18366177

Max Phase: Preclinical

Molecular Formula: C16H15F4N5O5S

Molecular Weight: 465.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCCF)cccc3C(F)(F)F)nc12

Standard InChI:  InChI=1S/C16H15F4N5O5S/c1-28-11-8-21-15(29-2)25-13(11)22-14(23-25)24-31(26,27)12-9(16(18,19)20)4-3-5-10(12)30-7-6-17/h3-5,8H,6-7H2,1-2H3,(H,23,24)

Standard InChI Key:  CVOZSYXWJHWARW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289764

   N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-(2-fluoroethoxy)-6-(trifluoromethyl)benzenesulfonamide

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: 465.39

Molecular Weight (Monoisotopic): 465.0730

AlogP: 2.31

#Rotatable Bonds: 8

Polar Surface Area: 116.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.55

CX Basic pKa:

CX LogP: 2.42

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.33

References

1. Johnson TC, Martin TP, Mann RK, Pobanz MA..  (2009)  Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides.,  17  (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010]

Source

Source(1):

• Scientific Literature