| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717520
Max Phase: Preclinical
Molecular Formula: C25H27FN4O2
Molecular Weight: 434.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1
Standard InChI: InChI=1S/C25H27FN4O2/c1-15(2)25(32)30(5)20-12-18(21-7-6-16(3)10-22(21)26)11-19(13-20)24(31)29-17(4)23-14-27-8-9-28-23/h6-15,17H,1-5H3,(H,29,31)
Standard InChI Key: YGZQLEPIOWHHLS-UHFFFAOYSA-N
Associated Targets(Human)
P2X2/P2X3 heterotrimeric receptor 633 Activities
Associated Targets(non-human)
P2X purinoceptor 3 632 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: 434.52 | Molecular Weight (Monoisotopic): 434.2118 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 0.34 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.45 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):