5-Cyclohexyl-2-methoxy-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289285

PubChem CID: 76334753

Max Phase: Preclinical

Molecular Formula: C9H18NO2PS

Molecular Weight: 235.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC(C2CCCCC2)O1

Standard InChI:  InChI=1S/C9H18NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,10,14)

Standard InChI Key:  BVQYMHYFVBXRCR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.3583  -11.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796  -11.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340  -10.8621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710  -10.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082  -10.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134  -10.2727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413  -11.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420  -12.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276  -10.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674  -10.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359  -10.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187  -11.1607    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  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289285

   5-Cyclohexyl-2-methoxy-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: 235.29

Molecular Weight (Monoisotopic): 235.0796

AlogP: 2.43

#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: 11.02

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: 0.47

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