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

ID: ALA2288189

Chembl Id: CHEMBL2288189

PubChem CID: 76316516

Max Phase: Preclinical

Molecular Formula: C23H22BrClN8O5S

Molecular Weight: 637.90

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22BrClN8O5S/c1-13-8-14(11-26)9-15(21(34)29-23(2,3)12-39(4,38)31-33(36)37)19(13)28-22(35)17-10-18(24)30-32(17)20-16(25)6-5-7-27-20/h5-10H,12H2,1-4H3,(H,28,35)(H,29,34)

Standard InChI Key:  UNGDYIIVZRMKMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288189

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[[2-methyl-1-(S-methyl-N-nitrosulfonimidoyl)propan-2-yl]carbamoyl]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: 637.90

Molecular Weight (Monoisotopic): 636.0306

AlogP: 3.91

#Rotatable Bonds: 8

Polar Surface Area: 185.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.56

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