5-(3-Chloro-phenyl)-2-methoxy-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289297

PubChem CID: 76313066

Max Phase: Preclinical

Molecular Formula: C9H11ClNO2PS

Molecular Weight: 263.69

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC(c2cccc(Cl)c2)O1

Standard InChI:  InChI=1S/C9H11ClNO2PS/c1-12-14(15)11-6-9(13-14)7-3-2-4-8(10)5-7/h2-5,9H,6H2,1H3,(H,11,15)

Standard InChI Key:  BWBHRGFVKFORSR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   36.9345  -16.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7559  -16.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0102  -15.7776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.3431  -15.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6803  -15.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5896  -15.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.7175  -16.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7182  -17.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9051  -15.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7358  -14.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9593  -14.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3514  -15.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5252  -15.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3015  -16.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7893  -13.6762    0.0000 Cl  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
 11 15  1  0
M  END

Associated Targets(non-human)

Musca domestica (713 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tribolium castaneum (596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 263.69Molecular Weight (Monoisotopic): 262.9937AlogP: 2.87#Rotatable Bonds: 2
Polar Surface Area: 30.49Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.94CX Basic pKa: CX LogP: 2.49CX LogD: 2.49
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.83Np Likeness Score: -0.44

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