| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3091611
Max Phase: Preclinical
Molecular Formula: C16H15NO4
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(O)c(C)nc(Cc2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C16H15NO4/c1-9-15(19)13(10(2)18)14(16(20)21)12(17-9)8-11-6-4-3-5-7-11/h3-7,19H,8H2,1-2H3,(H,20,21)
Standard InChI Key: RVQGFISZZZDMCD-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: 285.30 | Molecular Weight (Monoisotopic): 285.1001 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.49 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.49 | CX Basic pKa: 2.79 | CX LogP: 2.21 | CX LogD: -0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: 0.02 |
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):