| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3719191
Max Phase: Preclinical
Molecular Formula: C22H22ClN5O2
Molecular Weight: 423.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N(C)c1cc(C(=O)NCc2cnccn2)cc(-c2ccc(Cl)cn2)c1
Standard InChI: InChI=1S/C22H22ClN5O2/c1-14(2)22(30)28(3)19-9-15(20-5-4-17(23)11-26-20)8-16(10-19)21(29)27-13-18-12-24-6-7-25-18/h4-12,14H,13H2,1-3H3,(H,27,29)
Standard InChI Key: UTUSWQWBVRKTRE-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: 423.90 | Molecular Weight (Monoisotopic): 423.1462 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.41 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.83 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):