ID: ALA2252723
Max Phase: Preclinical
Molecular Formula: C22H34NO5PS
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(OCC)SCCCCCCCCCCN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C22H34NO5PS/c1-3-27-29(26,28-4-2)30-18-14-10-8-6-5-7-9-13-17-23-21(24)19-15-11-12-16-20(19)22(23)25/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
Standard InChI Key: XUWKCSYPGGIVKR-UHFFFAOYSA-N
| 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 |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 455.56 | Molecular Weight (Monoisotopic): 455.1895 | AlogP: 6.32 | #Rotatable Bonds: 16 |
| 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: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.17 | Np Likeness Score: -0.43 |
| 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] |
Source(1):
