ID: ALA2376122
Chembl Id: CHEMBL2376122
Cas Number: 51896-68-5
PubChem CID: 5991783
Max Phase: Preclinical
Molecular Formula: C10H9NO4
Molecular Weight: 207.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(/C=C/C(=O)O)c(C=O)c1O
Standard InChI: InChI=1S/C10H9NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-5,15H,1H3,(H,13,14)/b3-2+
Standard InChI Key: FVYGYWHSFSMCJO-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: 207.19 | Molecular Weight (Monoisotopic): 207.0532 | AlogP: 1.01 | #Rotatable Bonds: 3 |
| 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: 3.08 | CX Basic pKa: 4.30 | CX LogP: -0.12 | CX LogD: -2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: 0.55 |
| 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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