ID: ALA2376124
Chembl Id: CHEMBL2376124
PubChem CID: 54592042
Max Phase: Preclinical
Molecular Formula: C18H20N2O4
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc(CN(CCC(=O)O)Cc2ccccc2)c(C=O)c1O
Standard InChI: InChI=1S/C18H20N2O4/c1-13-18(24)16(12-21)15(9-19-13)11-20(8-7-17(22)23)10-14-5-3-2-4-6-14/h2-6,9,12,24H,7-8,10-11H2,1H3,(H,22,23)
Standard InChI Key: WTAJBOKTLFNKAF-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: 328.37 | Molecular Weight (Monoisotopic): 328.1423 | AlogP: 2.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.73 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.10 | CX Basic pKa: 6.70 | CX LogP: -0.30 | CX LogD: -0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.47 |
| 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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