Movento

ID: ALA2229173

Cas Number: 203313-25-1

PubChem CID: 9969573

Product Number: S135578, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H27NO5

Molecular Weight: 373.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2

Standard InChI:  InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+

Standard InChI Key:  CLSVJBIHYWPGQY-GGYDESQDSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   15.2488  -26.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603  -27.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199  -27.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4779  -26.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6923  -26.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095  -26.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6199  -26.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470  -27.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8598  -27.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8263  -26.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1133  -25.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5483  -28.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2209  -27.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2141  -28.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9183  -28.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6297  -28.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6325  -27.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9278  -27.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9310  -26.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9124  -29.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7588  -28.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5467  -29.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1813  -27.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160  -30.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244  -29.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030  -26.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3748  -26.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  1  5  1  1
  6  7  1  0
  6 10  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1 10  1  0
  4 11  2  0
  2 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3 13  1  0
 18 19  1  0
 15 20  1  0
 12 21  1  0
 21 22  1  0
 21 23  2  0
 24 25  1  0
 25 22  1  0
  7 26  1  1
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229173

   SPIROTETRAMAT

Molecule Features

Natural Product: Yes

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: 373.45

Molecular Weight (Monoisotopic): 373.1889

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.74

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.03

References

1. Zhao J, Zhang J, Xu B, Wang Z, Cheng J, Zhu G..  (2012)  Design, synthesis, and analysis of the quantitative structure-activity relationships of 4-phenyl-acyl-substituted 3-(2,5-dimethylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione derivatives.,  60  (19): [PMID:22531003] [10.1021/jf3002069]

2. Basit M, Saleem MA, Shafqat S, Sayyed AH..  (2012)  Cross resistance, genetic analysis and stability of resistance to buprofezin in cotton whitefly, Bemisia tabaci (Homoptera: Aleyrodidae),  40  [10.1016/j.cropro.2012.03.024]

3. Brück E, Elbert A, Fischer R, Krueger S, Kühnhold J, Klueken AM, Nauen R, Niebes JF, Reckmann U, Schnorbach HJ, Steffens R, van Waetermeulen X..  (2009)  Movento®, an innovative ambimobile insecticide for sucking insect pest control in agriculture: Biological profile and field performance,  28  (10): [10.1016/j.cropro.2009.06.015]

4. Kramer T, Nauen R..  (2011)  Monitoring of spirodiclofen susceptibility in field populations of European red mites, Panonychus ulmi (Koch) (Acari: Tetranychidae), and the cross-resistance pattern of a laboratory-selected strain.,  67  (10): [PMID:21520486] [10.1002/ps.2184]

5. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM..  (2012)  Synthesis and bioactivity evaluation of novel spiromesifen derivatives.,  68  (1): [PMID:21997953] [10.1002/ps.2248]

6. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays