5'-methoxy-3,4-dihydro-2H-spiro[naphthalene-1,2'-[1,4,5{5}]oxazaphospholidine]-5'-thione

ID: ALA2289290

PubChem CID: 76320303

Max Phase: Preclinical

Molecular Formula: C12H16NO2PS

Molecular Weight: 269.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC2(CCCc3ccccc32)O1

Standard InChI:  InChI=1S/C12H16NO2PS/c1-14-16(17)13-9-12(15-16)8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7H,4,6,8-9H2,1H3,(H,13,17)

Standard InChI Key:  MVTUUACCVLZWEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   31.7838  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7797   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0738   -9.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3675   -9.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0396  -11.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8610  -11.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1153  -10.5154    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.4482  -10.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6947   -9.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8226  -10.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8233  -11.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0821  -10.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3733  -10.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6671  -10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6685  -11.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3820  -12.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0852  -11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 12  1  0
  2  3  1  0
  3  4  1  0
  4 13  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  5  1  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289290

   2-methoxy-2-sulfanylidenespiro[1,3,2lambda5-oxazaphospholidine-5,4'-2,3-dihydro-1H-naphthalene]

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: 269.31

Molecular Weight (Monoisotopic): 269.0639

AlogP: 2.71

#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: 10.85

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: 0.20

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