5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-[[2-(N-cyano-S-methyl-sulfonimidoyl)-1,1-dimethyl-ethyl]carbamoyl]-6-methyl-phenyl]pyrazole-3-carboxamide

ID: ALA2288193

Chembl Id: CHEMBL2288193

PubChem CID: 76327419

Max Phase: Preclinical

Molecular Formula: C24H22BrClN8O3S

Molecular Weight: 617.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C#N)cc(C(=O)NC(C)(C)CS(C)(=O)=NC#N)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl

Standard InChI:  InChI=1S/C24H22BrClN8O3S/c1-14-8-15(11-27)9-16(22(35)32-24(2,3)12-38(4,37)30-13-28)20(14)31-23(36)18-10-19(25)33-34(18)21-17(26)6-5-7-29-21/h5-10H,12H2,1-4H3,(H,31,36)(H,32,35)

Standard InChI Key:  GFUOYMSWKGAKMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288193

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-[[1-(N-cyano-S-methylsulfonimidoyl)-2-methylpropan-2-yl]carbamoyl]-6-methylphenyl]pyrazole-3-carboxamide

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: 617.92

Molecular Weight (Monoisotopic): 616.0407

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 165.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.53

References

1. Gnamm C, Jeanguenat A, Dutton AC, Grimm C, Kloer DP, Crossthwaite AJ..  (2012)  Novel diamide insecticides: sulfoximines, sulfonimidamides and other new sulfonimidoyl derivatives.,  22  (11): [PMID:22552196] [10.1016/j.bmcl.2012.03.106]

Source

Source(1):

• Scientific Literature