5'-methoxy-3,3-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,4,5{5}]oxazaphospholidine]-5'-thione

ID: ALA2289289

PubChem CID: 76327493

Max Phase: Preclinical

Molecular Formula: C11H20NO2PS

Molecular Weight: 261.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(O1)C1CCC(C1)C2(C)C

Standard InChI:  InChI=1S/C11H20NO2PS/c1-10(2)8-4-5-9(6-8)11(10)7-12-15(16,13-3)14-11/h8-9H,4-7H2,1-3H3,(H,12,16)

Standard InChI Key:  PFNYLFYCXACTID-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   24.8530   -9.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3712  -10.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6844  -11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4842  -11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9660  -10.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6528   -9.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9106  -10.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2203  -11.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0416  -11.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2959  -10.6062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6288  -10.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8753  -10.0209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0032  -11.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0039  -11.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0688  -11.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0593  -11.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
  5  8  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  4 15  1  0
  4 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289289

   2-Methoxy-2',2'-dimethyl-2-sulfanylidenespiro[1,3,2lambda5-oxazaphospholidine-5,3'-bicyclo[2.2.1]heptane]

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: 261.33

Molecular Weight (Monoisotopic): 261.0952

AlogP: 2.67

#Rotatable Bonds: 1

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 0.99

References

1. HIRASHIMA A, YOSHII Y, KUMAMOTO K, OYAMA K, ETO M.  (1990)  Structure-Activity Studies of Insecticidal 2-Methoxy-1, 3, 2-oxazaphospholidine 2-Sulfides against Musca domestica and Tribolium castaneum,  15  (4): [10.1584/jpestics.15.539]

Source

Source(1):

• Scientific Literature