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Ethyl 2-[2-[2-(1-oxidanylideneisoquinolin-2-yl)ethanoylamino]ethanoylamino]ethanoate
ID: ALA1326262
Max Phase: Preclinical
Molecular Formula: C17H19N3O5
Molecular Weight: 345.36
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
Standard InChI: InChI=1S/C17H19N3O5/c1-2-25-16(23)10-19-14(21)9-18-15(22)11-20-8-7-12-5-3-4-6-13(12)17(20)24/h3-8H,2,9-11H2,1H3,(H,18,22)(H,19,21)
Standard InChI Key: DVTZFWHHPRGJSW-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 345.36 | Molecular Weight (Monoisotopic): 345.1325 | AlogP: -0.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: | CX LogP: -0.68 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
