3-iodo-N2-(2-methyl-1-(methylthio)propan-2-yl)-N1-(2-methyl-4-(perfluoropropan-2-yl)phenyl)phthalamide

ID: ALA2271340

Chembl Id: CHEMBL2271340

PubChem CID: 12010592

Max Phase: Preclinical

Molecular Formula: C23H22F7IN2O2S

Molecular Weight: 650.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C

Standard InChI:  InChI=1S/C23H22F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)

Standard InChI Key:  YRCWMUGSTMCXAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2271340

   N-[4-(Heptafluoroisopropyl)-2-methylphenyl]-N'-[1,1-dimethyl-2-(methylthio)ethyl]-3-iodophthalamide

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: 650.40

Molecular Weight (Monoisotopic): 650.0335

AlogP: 7.01

#Rotatable Bonds: 7

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.16

References

1. Masaki T, Yasokawa N, Fujioka S, Motoba K, Tohnishi M, Hirooka T.  (2009)  Quantitative relationship between insecticidal activity and Ca2+ pump stimulation by flubendiamide and its related compounds,  34  (1): [10.1584/jpestics.G08-29]

Source

Source(1):

• Scientific Literature