| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715344
Max Phase: Preclinical
Molecular Formula: C20H24ClN3O3
Molecular Weight: 389.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(Cl)cn2)c1
Standard InChI: InChI=1S/C20H24ClN3O3/c1-12(2)20(27)24(4)17-8-14(18-6-5-16(21)10-22-18)7-15(9-17)19(26)23-13(3)11-25/h5-10,12-13,25H,11H2,1-4H3,(H,23,26)/t13-/m0/s1
Standard InChI Key: YZKZJOZDGPVBHX-ZDUSSCGKSA-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: 389.88 | Molecular Weight (Monoisotopic): 389.1506 | AlogP: 3.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.45 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):