5'-methoxy-1,3-dihydrospiro[indene-2,2'-[1,4,5{5}]oxazaphospholidine]-5'-thione

ID: ALA2289291

PubChem CID: 76320304

Max Phase: Preclinical

Molecular Formula: C11H14NO2PS

Molecular Weight: 255.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(Cc3ccccc3C2)O1

Standard InChI:  InChI=1S/C11H14NO2PS/c1-13-15(16)12-8-11(14-15)6-9-4-2-3-5-10(9)7-11/h2-5H,6-8H2,1H3,(H,12,16)

Standard InChI Key:  GNXQVHWLKIOGLM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   37.9033  -11.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6887  -10.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2160  -11.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1603  -12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9816  -12.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2360  -11.2624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.5689  -10.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8154  -10.6771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.9433  -11.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9440  -12.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5765  -11.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8706  -10.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3560   -9.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5474   -9.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2559  -10.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7723  -11.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 12  1  0
 11  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  1  4  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289291

   2-Methoxy-2-sulfanylidenespiro[1,3,2lambda5-oxazaphospholidine-5,2'-1,3-dihydroindene]

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: 255.28

Molecular Weight (Monoisotopic): 255.0483

AlogP: 2.01

#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: 2.14

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: 0.09

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