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

ID: ALA2288186

Chembl Id: CHEMBL2288186

PubChem CID: 76331095

Max Phase: Preclinical

Molecular Formula: C21H22BrCl2N7O3S

Molecular Weight: 603.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H22BrCl2N7O3S/c1-11-7-13(23)8-14(20(32)28-12(2)10-35(25,34)26-3)18(11)29-21(33)16-9-17(22)30-31(16)19-15(24)5-4-6-27-19/h4-9,12H,10H2,1-3H3,(H,28,32)(H,29,33)(H2,25,26,34)

Standard InChI Key:  FGINOQHLEYIXDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288186

   5-bromo-N-[4-chloro-2-methyl-6-[1-(methylaminosulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-2-(3-chloropyridin-2-yl)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: 603.33

Molecular Weight (Monoisotopic): 601.0065

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 141.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.59

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