| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717189
Max Phase: Preclinical
Molecular Formula: C24H25ClN4O2
Molecular Weight: 436.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1
Standard InChI: InChI=1S/C24H25ClN4O2/c1-15(2)24(31)29(4)20-11-17(21-6-5-16(3)9-22(21)25)10-18(12-20)23(30)28-14-19-13-26-7-8-27-19/h5-13,15H,14H2,1-4H3,(H,28,30)
Standard InChI Key: HJEHASXEISPBSJ-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: 436.94 | Molecular Weight (Monoisotopic): 436.1666 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.38 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.63 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):