ID: ALA2376123
Chembl Id: CHEMBL2376123
PubChem CID: 54592040
Max Phase: Preclinical
Molecular Formula: C10H9NO5
Molecular Weight: 223.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(/C=C/C(=O)O)c(C(=O)O)c1O
Standard InChI: InChI=1S/C10H9NO5/c1-5-9(14)8(10(15)16)6(4-11-5)2-3-7(12)13/h2-4,14H,1H3,(H,12,13)(H,15,16)/b3-2+
Standard InChI Key: VWBKYAVAZGYJGJ-NSCUHMNNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 223.18 | Molecular Weight (Monoisotopic): 223.0481 | AlogP: 0.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.72 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.27 | CX Basic pKa: 4.63 | CX LogP: -0.39 | CX LogD: -5.81 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 0.29 |
| 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] |
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