ID: ALA3109921
Chembl Id: CHEMBL3109921
PubChem CID: 76317531
Max Phase: Preclinical
Molecular Formula: C13H22NO3P
Molecular Weight: 271.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CP(=O)(O)OCCCN(C)C)cc1
Standard InChI: InChI=1S/C13H22NO3P/c1-12-5-7-13(8-6-12)11-18(15,16)17-10-4-9-14(2)3/h5-8H,4,9-11H2,1-3H3,(H,15,16)
Standard InChI Key: IXGSUOLMLWVQPB-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: 271.30 | Molecular Weight (Monoisotopic): 271.1337 | AlogP: 2.65 | #Rotatable Bonds: 7 |
| 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: 1.82 | CX Basic pKa: 9.46 | CX LogP: 0.12 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -0.34 |
| 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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