| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716874
Max Phase: Preclinical
Molecular Formula: C29H33N5O3
Molecular Weight: 499.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C(=O)N(C)c2cc(C(=O)NC(C)c3cnccn3)cc(-c3ccc(C)cc3)c2)CC1
Standard InChI: InChI=1S/C29H33N5O3/c1-19-5-7-22(8-6-19)24-15-25(28(36)32-20(2)27-18-30-11-12-31-27)17-26(16-24)33(4)29(37)23-9-13-34(14-10-23)21(3)35/h5-8,11-12,15-18,20,23H,9-10,13-14H2,1-4H3,(H,32,36)
Standard InChI Key: OHCLNHIEMZEGBQ-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: 499.62 | Molecular Weight (Monoisotopic): 499.2583 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.51 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):