ID: ALA2252849
Max Phase: Preclinical
Molecular Formula: C17H24NO5PS
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)SCCCCCN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H24NO5PS/c1-3-22-24(21,23-4-2)25-13-9-5-8-12-18-16(19)14-10-6-7-11-15(14)17(18)20/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3
Standard InChI Key: LDBYELVZNVROCO-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: 385.42 | Molecular Weight (Monoisotopic): 385.1113 | AlogP: 4.37 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.91 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -0.51 |
| 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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