ID: ALA2270068
Cas Number: 1113-02-6
PubChem CID: 14210
Product Number: O114162, Order Now?
Max Phase: Preclinical
Molecular Formula: C5H12NO4PS
Molecular Weight: 213.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)CSP(=O)(OC)OC
Standard InChI: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
Standard InChI Key: PZXOQEXFMJCDPG-UHFFFAOYSA-N
Molfile:
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
34.6076 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8949 -2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3179 -2.0573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36.0271 -2.4632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
36.7374 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.6073 -3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4312 -3.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.7344 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2525 -3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1847 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8915 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4712 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
4 7 1 0
5 8 1 0
7 9 1 0
2 10 1 0
2 11 2 0
10 12 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 213.19 | Molecular Weight (Monoisotopic): 213.0225 | AlogP: 0.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.69 | Np Likeness Score: -0.56 |
| 1. Gao JR, Zhu KY.. (2000) Comparative toxicity of selected organophosphate insecticides against resistant and susceptible clones of the greenbug, Schizaphis graminum (Homoptera: aphididae)., 48 (10): [PMID:11052723] [10.1021/jf000548p] |
| 2. PubChem BioAssay data set, |
Source(2):