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ID: ALA457443
Max Phase: Preclinical
Molecular Formula: C22H20O9
Molecular Weight: 428.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
Standard InChI: InChI=1S/C22H20O9/c1-12(23)29-16-9-5-3-7-14(16)22(26)31-18-11-28-19-17(10-27-20(18)19)30-21(25)13-6-2-4-8-15(13)24/h2-9,17-20,24H,10-11H2,1H3/t17-,18+,19-,20-/m1/s1
Standard InChI Key: HBQHNSGCOIFBPN-IYWMVGAKSA-N
Associated Targets(Human)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
Plasma (7708 Activities)
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Serum (1292 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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Associated Targets(non-human)
amyS Alpha-amylase (22 Activities)
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amyS Alpha-amylase (2 Activities)
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Bche Butyrylcholinesterase (745 Activities)
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Plasma (10718 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 428.39 | Molecular Weight (Monoisotopic): 428.1107 | AlogP: 1.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 0.32 |
References
| 1. Moriarty LM, Lally MN, Carolan CG, Jones M, Clancy JM, Gilmer JF.. (2008) Discovery of a "true" aspirin prodrug., 51 (24): [PMID:19049433] [10.1021/jm801094c] |
| 2. Jones M, Inkielewicz I, Medina C, Santos-Martinez MJ, Radomski A, Radomski MW, Lally MN, Moriarty LM, Gaynor J, Carolan CG, Khan D, O'Byrne P, Harmon S, Holland V, Clancy JM, Gilmer JF.. (2009) Isosorbide-based aspirin prodrugs: integration of nitric oxide releasing groups., 52 (21): [PMID:19821574] [10.1021/jm900561s] |
Source
Source(1):