ID: ALA2141249
Chembl Id: CHEMBL2141249
PubChem CID: 53384742
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N1C(=O)[C@@](CC)(c2cccc(C)c2)N1C(=O)OCC
Standard InChI: InChI=1S/C17H22N2O5/c1-5-17(13-10-8-9-12(4)11-13)14(20)18(15(21)23-6-2)19(17)16(22)24-7-3/h8-11H,5-7H2,1-4H3/t17-/m1/s1
Standard InChI Key: MVYVYJCEJCZRKL-QGZVFWFLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 2.97 | #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: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.40 |
| 1. PubChem BioAssay data set, |
Source(1):
