| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715819
Max Phase: Preclinical
Molecular Formula: C23H24ClN5O2
Molecular Weight: 437.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N(C)C)c1)c1cnccn1
Standard InChI: InChI=1S/C23H24ClN5O2/c1-15(21-14-25-9-10-26-21)27-22(30)18-11-17(16-5-7-19(24)8-6-16)12-20(13-18)29(4)23(31)28(2)3/h5-15H,1-4H3,(H,27,30)
Standard InChI Key: MKZPSLSGBBXJTA-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 |
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Properties
| Molecular Weight: 437.93 | Molecular Weight (Monoisotopic): 437.1619 | AlogP: 4.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.67 | CX Basic pKa: 0.34 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.36 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):