| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3714951
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N2O3
Molecular Weight: 437.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc(N(C)C(=O)C(C)C)c1
Standard InChI: InChI=1S/C22H26Cl2N2O3/c1-13(2)22(28)26(4)18-9-15(19-7-6-17(23)11-20(19)24)8-16(10-18)21(27)25-14(3)12-29-5/h6-11,13-14H,12H2,1-5H3,(H,25,27)/t14-/m1/s1
Standard InChI Key: IHWQDTBBORRHEX-CQSZACIVSA-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: 437.37 | Molecular Weight (Monoisotopic): 436.1320 | AlogP: 5.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.31 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):