ID: ALA1232328
Max Phase: Preclinical
Molecular Formula: C4H11O3PS
Molecular Weight: 170.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(O)(=S)OCC
Standard InChI: InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
Standard InChI Key: PKUWKAXTAVNIJR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 170.17 | Molecular Weight (Monoisotopic): 170.0167 | AlogP: 1.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.86 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: -1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.64 | Np Likeness Score: 0.08 |
| 1. Zhao Q, Xie R, Zhang T, Fang J, Mei X, Ning J, Tang Y.. (2011) Homo- and hetero-dimers of inactive organophosphorous group binding at dual sites of AChE., 21 (21): [PMID:21940169] [10.1016/j.bmcl.2011.08.098] |
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