| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376118
Max Phase: Preclinical
Molecular Formula: C17H15N3O6
Molecular Weight: 357.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCC(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C17H15N3O6/c1-9-15(24)13(8-21)12(6-7-14(22)23)16(18-9)20-19-11-4-2-10(3-5-11)17(25)26/h2-5,8,24H,6-7H2,1H3,(H,22,23)(H,25,26)/b20-19+
Standard InChI Key: UWCDFHGYLDKCRS-FMQUCBEESA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
P2X purinoceptor 3 1991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
P2X purinoceptor 1 68 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 357.32 | Molecular Weight (Monoisotopic): 357.0961 | AlogP: 3.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.51 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.99 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: -3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: 0.01 |
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):