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

ID: ALA2288187

Chembl Id: CHEMBL2288187

PubChem CID: 76323859

Max Phase: Preclinical

Molecular Formula: C24H27BrClN9O3S

Molecular Weight: 636.96

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H27BrClN9O3S/c1-14-9-16(12-27)10-17(23(36)30-15(2)13-39(38,28-3)33-34(4)5)21(14)31-24(37)19-11-20(25)32-35(19)22-18(26)7-6-8-29-22/h6-11,15H,13H2,1-5H3,(H,30,36)(H,31,37)(H,28,33,38)

Standard InChI Key:  QGNLGZMEBPIZQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288187

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-[1-[S-(2,2-dimethylhydrazinyl)-N-methylsulfonimidoyl]propan-2-ylcarbamoyl]-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: 636.96

Molecular Weight (Monoisotopic): 635.0829

AlogP: 3.31

#Rotatable Bonds: 9

Polar Surface Area: 157.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.79

CX Basic pKa: 0.67

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.52

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