2-Methoxy-5-methyl-5-phenyl-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289275

PubChem CID: 76309355

Max Phase: Preclinical

Molecular Formula: C10H14NO2PS

Molecular Weight: 243.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H14NO2PS/c1-10(9-6-4-3-5-7-9)8-11-14(15,12-2)13-10/h3-7H,8H2,1-2H3,(H,11,15)

Standard InChI Key:  HHDCQHAOMBQBEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.8352   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6565   -3.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9108   -2.7232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479   -2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902   -2.1338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6181   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6188   -3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -1.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -1.8985    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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289275

   2-Methoxy-5-methyl-5-phenyl-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: 243.27

Molecular Weight (Monoisotopic): 243.0483

AlogP: 2.39

#Rotatable Bonds: 2

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: 10.86

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: 0.26

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