methyl 3-chloro-2-(8-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido)benzoate

ID: ALA2251948

Chembl Id: CHEMBL2251948

PubChem CID: 76308266

Max Phase: Preclinical

Molecular Formula: C15H13Cl2N5O4S

Molecular Weight: 430.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2c(Cl)c(C)nc(C)n2n1

Standard InChI:  InChI=1S/C15H13Cl2N5O4S/c1-7-11(17)13-19-15(20-22(13)8(2)18-7)27(24,25)21-12-9(14(23)26-3)5-4-6-10(12)16/h4-6,21H,1-3H3

Standard InChI Key:  LXKVRAOBSTVVOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2251948

   Methyl 3-chloro-2-[(8-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate

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: 430.27

Molecular Weight (Monoisotopic): 429.0065

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 115.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.50

References

1. Chen CN, Chen Q, Liu YC, Zhu XL, Niu CW, Xi Z, Yang GF..  (2010)  Syntheses and herbicidal activity of new triazolopyrimidine-2-sulfonamides as acetohydroxyacid synthase inhibitor.,  18  (14): [PMID:20598554] [10.1016/j.bmc.2010.06.015]

Source

Source(1):

• Scientific Literature