| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716021
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3
Molecular Weight: 402.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1
Standard InChI: InChI=1S/C22H27ClN2O3/c1-13(2)22(28)25(5)18-10-16(19-7-6-14(3)8-20(19)23)9-17(11-18)21(27)24-15(4)12-26/h6-11,13,15,26H,12H2,1-5H3,(H,24,27)/t15-/m0/s1
Standard InChI Key: HDBDJYCFDQATKH-HNNXBMFYSA-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 |
|---|
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: 402.92 | Molecular Weight (Monoisotopic): 402.1710 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.16 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):