| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715373
Max Phase: Preclinical
Molecular Formula: C25H27N5O3
Molecular Weight: 445.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N(C)C(=O)C3(C)COC3)c2)nc1
Standard InChI: InChI=1S/C25H27N5O3/c1-16-5-6-22(28-10-16)18-7-19(23(31)29-13-20-12-26-17(2)11-27-20)9-21(8-18)30(4)24(32)25(3)14-33-15-25/h5-12H,13-15H2,1-4H3,(H,29,31)
Standard InChI Key: ZGNHUOZBXRQIDE-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: 445.52 | Molecular Weight (Monoisotopic): 445.2114 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.30 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):