ID: ALA2140425
Chembl Id: CHEMBL2140425
PubChem CID: 44472407
Max Phase: Preclinical
Molecular Formula: C18H24N2O5
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
Standard InChI: InChI=1S/C18H24N2O5/c1-6-18(14-10-8-7-9-11-14)15(21)19(16(22)24-12(2)3)20(18)17(23)25-13(4)5/h7-13H,6H2,1-5H3/t18-/m1/s1
Standard InChI Key: BFJKRGSTHYCFLM-GOSISDBHSA-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: 348.40 | Molecular Weight (Monoisotopic): 348.1685 | AlogP: 3.44 | #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: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.10 |
| 1. PubChem BioAssay data set, |
Source(1):
