| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717333
Max Phase: Preclinical
Molecular Formula: C23H30N2O3
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cc2)c1
Standard InChI: InChI=1S/C23H30N2O3/c1-6-16(3)23(28)25(5)21-12-19(18-9-7-15(2)8-10-18)11-20(13-21)22(27)24-17(4)14-26/h7-13,16-17,26H,6,14H2,1-5H3,(H,24,27)/t16?,17-/m0/s1
Standard InChI Key: KIRLMHALDCQIKM-DJNXLDHESA-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: 382.50 | Molecular Weight (Monoisotopic): 382.2256 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -0.89 |
References
| 1. (2014) Pyridinyl amides as P2X3 and P2X2/3 inhibitors, |
Source
Source(1):