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SID50086873
ID: ALA1395639
Chembl Id: CHEMBL1395639
PubChem CID: 24856325
Max Phase: Preclinical
Molecular Formula: C16H20N2O5
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)N1C(=O)[C@@](CC)(c2ccccc2)N1C(=O)OCC
Standard InChI: InChI=1S/C16H20N2O5/c1-4-16(12-10-8-7-9-11-12)13(19)17(14(20)22-5-2)18(16)15(21)23-6-3/h7-11H,4-6H2,1-3H3/t16-/m1/s1
Standard InChI Key: TWPXHZINWDKYLA-MRXNPFEDSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 320.35 | Molecular Weight (Monoisotopic): 320.1372 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.15 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.16 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
