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

ID: ALA2288188

Chembl Id: CHEMBL2288188

PubChem CID: 76320206

Max Phase: Preclinical

Molecular Formula: C23H24BrClN8O4S

Molecular Weight: 623.92

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)NOC

Standard InChI:  InChI=1S/C23H24BrClN8O4S/c1-13-8-15(11-26)9-16(22(34)29-14(2)12-38(36,27-3)32-37-4)20(13)30-23(35)18-10-19(24)31-33(18)21-17(25)6-5-7-28-21/h5-10,14H,12H2,1-4H3,(H,29,34)(H,30,35)(H,27,32,36)

Standard InChI Key:  UHXLOLLSWGORAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288188

   5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-[1-[S-(methoxyamino)-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: 623.92

Molecular Weight (Monoisotopic): 622.0513

AlogP: 3.40

#Rotatable Bonds: 9

Polar Surface Area: 163.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

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