ID: ALA2376120
Chembl Id: CHEMBL2376120
Cas Number: 16133-22-5
PubChem CID: 15613316
Max Phase: Preclinical
Molecular Formula: C10H11NO4
Molecular Weight: 209.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CCC(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C10H11NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h4-5,15H,2-3H2,1H3,(H,13,14)
Standard InChI Key: OVNQVGRYGGPFDH-UHFFFAOYSA-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: 209.20 | Molecular Weight (Monoisotopic): 209.0688 | AlogP: 0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.49 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.42 | CX Basic pKa: 4.36 | CX LogP: 0.01 | CX LogD: -2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 0.54 |
| 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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