ID: ALA3109920
Chembl Id: CHEMBL3109920
PubChem CID: 76335736
Max Phase: Preclinical
Molecular Formula: C11H17N2O5P
Molecular Weight: 288.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOP(=O)(O)Cc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C11H17N2O5P/c1-12(2)7-8-18-19(16,17)9-10-3-5-11(6-4-10)13(14)15/h3-6H,7-9H2,1-2H3,(H,16,17)
Standard InChI Key: REHYVGIUNRBTDJ-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: 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: 288.24 | Molecular Weight (Monoisotopic): 288.0875 | AlogP: 1.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.91 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.55 | CX Basic pKa: 9.09 | CX LogP: -0.50 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: -0.74 |
| 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
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