2-(3-Fluoropropoxy)-6-trifluoromethyl-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide

ID: ALA2285951

Chembl Id: CHEMBL2285951

PubChem CID: 76320058

Max Phase: Preclinical

Molecular Formula: C17H17F4N5O5S

Molecular Weight: 479.41

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H17F4N5O5S/c1-29-12-9-22-16(30-2)26-14(12)23-15(24-26)25-32(27,28)13-10(17(19,20)21)5-3-6-11(13)31-8-4-7-18/h3,5-6,9H,4,7-8H2,1-2H3,(H,24,25)

Standard InChI Key:  XIOOIYLHXWCDOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2285951

   N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-2-(3-fluoropropoxy)-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: 479.41

Molecular Weight (Monoisotopic): 479.0887

AlogP: 2.70

#Rotatable Bonds: 9

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: 2.48

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.32

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