2,6-Dichloro-N-(8-chloro-5-methoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)benzenesulfonamide

ID: ALA2289751

Chembl Id: CHEMBL2289751

PubChem CID: 76331192

Max Phase: Preclinical

Molecular Formula: C12H8Cl3N5O3S

Molecular Weight: 408.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncc(Cl)c2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12

Standard InChI:  InChI=1S/C12H8Cl3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)19-24(21,22)9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H,18,19)

Standard InChI Key:  AWTOKBKNRPQEMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289751

   2,6-dichloro-N-(8-chloro-5-methoxy-[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: 408.65

Molecular Weight (Monoisotopic): 406.9413

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 98.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.56

CX Basic pKa:

CX LogP: 3.47

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.65

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