3-bromo-1-(3-chloropyridin-2-yl)-N-(4-cyano-2-methyl-6-(1-(N-methylsulfamimidoyl)propan-2-ylcarbamoyl)phenyl)-1H-pyrazole-5-carboxamide

ID: ALA2288190

Chembl Id: CHEMBL2288190

PubChem CID: 76312975

Max Phase: Preclinical

Molecular Formula: C22H22BrClN8O3S

Molecular Weight: 593.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22BrClN8O3S/c1-12-7-14(10-25)8-15(21(33)29-13(2)11-36(26,35)27-3)19(12)30-22(34)17-9-18(23)31-32(17)20-16(24)5-4-6-28-20/h4-9,13H,11H2,1-3H3,(H,29,33)(H,30,34)(H2,26,27,35)

Standard InChI Key:  QODJTVJJCOAMJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288190

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[1-(methylaminosulfonimidoyl)propan-2-ylcarbamoyl]phenyl]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: 593.89

Molecular Weight (Monoisotopic): 592.0407

AlogP: 3.42

#Rotatable Bonds: 8

Polar Surface Area: 165.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.61

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