ID: ALA2141683
Chembl Id: CHEMBL2141683
PubChem CID: 53384777
Max Phase: Preclinical
Molecular Formula: C19H26N2O5
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC(=O)N1C(=O)[C@@](CC)(c2ccc(C)cc2)N1C(=O)OCCC
Standard InChI: InChI=1S/C19H26N2O5/c1-5-12-25-17(23)20-16(22)19(7-3,15-10-8-14(4)9-11-15)21(20)18(24)26-13-6-2/h8-11H,5-7,12-13H2,1-4H3/t19-/m1/s1
Standard InChI Key: BCBBCONYOKVIID-LJQANCHMSA-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: 362.43 | Molecular Weight (Monoisotopic): 362.1842 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| 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: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.20 |
| 1. PubChem BioAssay data set, |
Source(1):
