| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3091631
Max Phase: Preclinical
Molecular Formula: C23H21NO5
Molecular Weight: 391.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(CCC(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C23H21NO5/c1-15-23(28)20(14-25)19(10-11-22(26)27)21(24-15)13-16-6-5-9-18(12-16)29-17-7-3-2-4-8-17/h2-9,12,14,28H,10-11,13H2,1H3,(H,26,27)
Standard InChI Key: JFBRYAUUBAOZRW-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 Activities
P2X purinoceptor 7 5534 Activities
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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: 391.42 | Molecular Weight (Monoisotopic): 391.1420 | AlogP: 4.31 | #Rotatable Bonds: 8 |
| 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: 3.43 | CX Basic pKa: 4.10 | CX LogP: 3.68 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.56 | 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):