| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718512
Max Phase: Preclinical
Molecular Formula: C24H24F2N4O2
Molecular Weight: 438.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(F)cc2F)c1
Standard InChI: InChI=1S/C24H24F2N4O2/c1-14(2)24(32)30(4)19-10-16(20-6-5-18(25)12-21(20)26)9-17(11-19)23(31)29-15(3)22-13-27-7-8-28-22/h5-15H,1-4H3,(H,29,31)
Standard InChI Key: FTJZNZULIUDVRK-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: 438.48 | Molecular Weight (Monoisotopic): 438.1867 | AlogP: 4.53 | #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: 13.44 | CX Basic pKa: 0.34 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.50 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):