| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376119
Max Phase: Preclinical
Molecular Formula: C17H15N3O7
Molecular Weight: 373.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCC(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C17H15N3O7/c1-8-14(23)13(17(26)27)11(6-7-12(21)22)15(18-8)20-19-10-4-2-9(3-5-10)16(24)25/h2-5,23H,6-7H2,1H3,(H,21,22)(H,24,25)(H,26,27)/b20-19+
Standard InChI Key: DJCYXKMILMSBTO-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 |
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Associated Targets(non-human)
P2X purinoceptor 1 68 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 |
|---|
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: 373.32 | Molecular Weight (Monoisotopic): 373.0910 | AlogP: 2.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.74 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.88 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: -6.17 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.09 |
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):