2-Methoxy-5-(1-phenyl-ethyl)-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289281

PubChem CID: 76323936

Max Phase: Preclinical

Molecular Formula: C11H16NO2PS

Molecular Weight: 257.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC(C(C)c2ccccc2)O1

Standard InChI:  InChI=1S/C11H16NO2PS/c1-9(10-6-4-3-5-7-10)11-8-12-15(16,13-2)14-11/h3-7,9,11H,8H2,1-2H3,(H,12,16)

Standard InChI Key:  YONFVPGTVRSWCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.6553   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4766   -7.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7351   -6.6730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0680   -6.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051   -6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103   -6.0835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4424   -7.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430   -7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125   -6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -7.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952   -8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815   -8.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890   -7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534   -5.6133    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  1  1  0
  3  6  2  0
  3  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289281

   2-Methoxy-5-(1-phenylethyl)-2-sulfanylidene-1,3,2lambda5-oxazaphospholidine

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: 257.30

Molecular Weight (Monoisotopic): 257.0639

AlogP: 2.65

#Rotatable Bonds: 3

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: 11.01

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: 0.48

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