| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376129
Max Phase: Preclinical
Molecular Formula: C16H15N3O8S
Molecular Weight: 409.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(CCC(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C16H15N3O8S/c1-8-14(22)13(16(23)24)11(6-7-12(20)21)15(17-8)19-18-9-2-4-10(5-3-9)28(25,26)27/h2-5,22H,6-7H2,1H3,(H,20,21)(H,23,24)(H,25,26,27)/b19-18+
Standard InChI Key: NOCWIMPGLDJXJH-VHEBQXMUSA-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 |
|---|
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: 409.38 | Molecular Weight (Monoisotopic): 409.0580 | AlogP: 2.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 186.81 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.97 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: -5.83 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.23 |
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):