ID: ALA2252722
Max Phase: Preclinical
Molecular Formula: C21H32NO5PS
Molecular Weight: 441.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)SCCCCCCCCCN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C21H32NO5PS/c1-3-26-28(25,27-4-2)29-17-13-9-7-5-6-8-12-16-22-20(23)18-14-10-11-15-19(18)21(22)24/h10-11,14-15H,3-9,12-13,16-17H2,1-2H3
Standard InChI Key: FFTQHUXIDSNTFV-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: 441.53 | Molecular Weight (Monoisotopic): 441.1739 | AlogP: 5.93 | #Rotatable Bonds: 15 |
| Polar Surface Area: 72.91 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.19 | Np Likeness Score: -0.44 |
| 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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