| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3091609
Max Phase: Preclinical
Molecular Formula: C17H17NO6
Molecular Weight: 331.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCc1nc(C)c(O)c(C(=O)O)c1C(=O)O
Standard InChI: InChI=1S/C17H17NO6/c1-9-15(19)14(17(22)23)13(16(20)21)11(18-9)8-7-10-5-3-4-6-12(10)24-2/h3-6,19H,7-8H2,1-2H3,(H,20,21)(H,22,23)
Standard InChI Key: RONXHOZQKXTIQZ-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
P2X purinoceptor 3 1991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
P2X purinoceptor 1 68 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 331.32 | Molecular Weight (Monoisotopic): 331.1056 | AlogP: 2.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.95 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 2.53 | CX LogP: 2.32 | CX LogD: -2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 0.03 |
References
| 1. Cho JH, Jung KY, Jung Y, Kim MH, Ko H, Park CS, Kim YC.. (2013) Design and synthesis of potent and selective P2X₃ receptor antagonists derived from PPADS as potential pain modulators., 70 [PMID:24246730] [10.1016/j.ejmech.2013.10.026] |
Source
Source(1):