ID: ALA2252845
Max Phase: Preclinical
Molecular Formula: C17H38O6P2S2
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)SCCCCCCCCCSP(=O)(OCC)OCC
Standard InChI: InChI=1S/C17H38O6P2S2/c1-5-20-24(18,21-6-2)26-16-14-12-10-9-11-13-15-17-27-25(19,22-7-3)23-8-4/h5-17H2,1-4H3
Standard InChI Key: RFLAKLPDKRJBNX-UHFFFAOYSA-N
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| 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 |
| 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 |
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| Molecular Weight: 464.57 | Molecular Weight (Monoisotopic): 464.1585 | AlogP: 7.55 | #Rotatable Bonds: 20 |
| Polar Surface Area: 71.06 | Molecular Species: | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.14 | Np Likeness Score: 0.03 |
| 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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