| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376125
Max Phase: Preclinical
Molecular Formula: C18H20N2O5
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc(CN(CCC(=O)O)Cc2ccccc2)c(C(=O)O)c1O
Standard InChI: InChI=1S/C18H20N2O5/c1-12-17(23)16(18(24)25)14(9-19-12)11-20(8-7-15(21)22)10-13-5-3-2-4-6-13/h2-6,9,23H,7-8,10-11H2,1H3,(H,21,22)(H,24,25)
Standard InChI Key: ZZWSOWIDCJGWGX-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 Activities
Associated Targets(non-human)
P2X purinoceptor 1 68 Activities
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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: 344.37 | Molecular Weight (Monoisotopic): 344.1372 | AlogP: 2.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.96 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.59 | CX Basic pKa: 7.88 | CX LogP: -0.74 | CX LogD: -3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -0.53 |
References
| 1. Jung KY, Cho JH, Lee JS, Kim HJ, Kim YC.. (2013) Synthesis and structure-activity relationships of carboxylic acid derivatives of pyridoxal as P2X receptor antagonists., 21 (9): [PMID:23510563] [10.1016/j.bmc.2013.01.073] |
Source
Source(1):