| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3091621
Max Phase: Preclinical
Molecular Formula: C20H15NO6
Molecular Weight: 365.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2cccc(Oc3ccccc3)c2)c(C(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C20H15NO6/c1-11-18(22)16(20(25)26)15(19(23)24)17(21-11)12-6-5-9-14(10-12)27-13-7-3-2-4-8-13/h2-10,22H,1H3,(H,23,24)(H,25,26)
Standard InChI Key: CDAIMRKZCYXGTE-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
P2X purinoceptor 3 1991 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: 365.34 | Molecular Weight (Monoisotopic): 365.0899 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| 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: 3.69 | CX Basic pKa: 2.76 | CX LogP: 3.75 | CX LogD: -1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.31 |
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):