| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3091613
Max Phase: Preclinical
Molecular Formula: C17H15NO4
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(O)c(C)nc(/C=C/c2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C17H15NO4/c1-10-16(20)14(11(2)19)15(17(21)22)13(18-10)9-8-12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,21,22)/b9-8+
Standard InChI Key: WCRWKXUEYYGTCF-CMDGGOBGSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 297.31 | Molecular Weight (Monoisotopic): 297.1001 | AlogP: 3.17 | #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: 4.64 | CX Basic pKa: 2.76 | CX LogP: 2.87 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 0.15 |
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):