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

ID: ALA2288192

Chembl Id: CHEMBL2288192

PubChem CID: 76331096

Max Phase: Preclinical

Molecular Formula: C23H23BrClN7O3S

Molecular Weight: 592.91

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23BrClN7O3S/c1-13-8-14(11-26)9-15(21(33)30-23(2,3)12-36(4,27)35)19(13)29-22(34)17-10-18(24)31-32(17)20-16(25)6-5-7-28-20/h5-10,27H,12H2,1-4H3,(H,29,34)(H,30,33)

Standard InChI Key:  MSRCIGLFHONFJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288192

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)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: 592.91

Molecular Weight (Monoisotopic): 591.0455

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 153.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.85

CX Basic pKa: 2.95

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

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