| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718485
Max Phase: Preclinical
Molecular Formula: C24H26N4O2
Molecular Weight: 402.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)cc1
Standard InChI: InChI=1S/C24H26N4O2/c1-16(2)24(30)28(4)22-12-19(18-7-5-17(3)6-8-18)11-20(13-22)23(29)27-15-21-14-25-9-10-26-21/h5-14,16H,15H2,1-4H3,(H,27,29)
Standard InChI Key: BSLXIDIQSRCRFR-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 |
|---|
Properties
| Molecular Weight: 402.50 | Molecular Weight (Monoisotopic): 402.2056 | AlogP: 4.00 | #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: | CX Basic pKa: 0.38 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):