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

ID: ALA2289760

Chembl Id: CHEMBL2289760

PubChem CID: 76334778

Max Phase: Preclinical

Molecular Formula: C13H11Cl2N5O4S

Molecular Weight: 404.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc(OC)n2nc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)nc12

Standard InChI:  InChI=1S/C13H11Cl2N5O4S/c1-23-10-6-16-13(24-2)20-11(10)17-12(18-20)19-25(21,22)9-4-7(14)3-8(15)5-9/h3-6H,1-2H3,(H,18,19)

Standard InChI Key:  QWLGUYQKOPOXAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289760

   3,5-dichloro-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)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: 404.24

Molecular Weight (Monoisotopic): 402.9909

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 107.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.70

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.54

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