| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376126
Max Phase: Preclinical
Molecular Formula: C16H15N3O10S2
Molecular Weight: 473.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCC(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C16H15N3O10S2/c1-8-15(23)11(7-20)10(3-5-14(21)22)16(17-8)19-18-12-6-9(30(24,25)26)2-4-13(12)31(27,28)29/h2,4,6-7,23H,3,5H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)/b19-18+
Standard InChI Key: DRLAZBVZFMPCLR-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: 473.44 | Molecular Weight (Monoisotopic): 473.0199 | AlogP: 1.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 220.95 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -3.22 | CX Basic pKa: | CX LogP: -2.30 | CX LogD: -6.59 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -0.25 |
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):