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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:
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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 263.69Molecular Weight (Monoisotopic): 262.9937AlogP: 2.87#Rotatable Bonds: 2Polar 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: 2.49Aromatic 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 ]