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ID: ALA3197574
Max Phase: Preclinical
Molecular Formula: C15H16N2O4
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(/C=N/c1ccc(C#N)cc1)=C(/O)OCC
Standard InChI: InChI=1S/C15H16N2O4/c1-3-20-14(18)13(15(19)21-4-2)10-17-12-7-5-11(9-16)6-8-12/h5-8,10,18H,3-4H2,1-2H3/b14-13-,17-10+
Standard InChI Key: HCWNXYOGVSQVLM-NUGYCYPTSA-N
Associated Targets(Human)
Geminin 128009 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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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: 288.30 | Molecular Weight (Monoisotopic): 288.1110 | AlogP: 2.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.49 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):