ID: ALA3109918
Chembl Id: CHEMBL3109918
PubChem CID: 76324873
Max Phase: Preclinical
Molecular Formula: C11H17BrNO3P
Molecular Weight: 322.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCOP(=O)(O)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C11H17BrNO3P/c1-13(2)7-8-16-17(14,15)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)
Standard InChI Key: QVZBSDMSNRZCJT-UHFFFAOYSA-N
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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: 322.14 | Molecular Weight (Monoisotopic): 321.0129 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.55 | CX Basic pKa: 9.09 | CX LogP: 0.32 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.39 |
| 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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