| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3091614
Max Phase: Preclinical
Molecular Formula: C18H19NO5
Molecular Weight: 329.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCc2nc(C)c(O)c(C(C)=O)c2C(=O)O)cc1
Standard InChI: InChI=1S/C18H19NO5/c1-10-17(21)15(11(2)20)16(18(22)23)14(19-10)9-6-12-4-7-13(24-3)8-5-12/h4-5,7-8,21H,6,9H2,1-3H3,(H,22,23)
Standard InChI Key: MCZCAFQNORHYIY-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 |
|---|
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: 329.35 | Molecular Weight (Monoisotopic): 329.1263 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.72 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.68 | CX Basic pKa: 3.30 | CX LogP: 2.31 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.07 |
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):