ID: ALA5283631
Chembl Id: CHEMBL5283631
Max Phase: Preclinical
Molecular Formula: C14H22N2O2
Molecular Weight: 250.34
Associated Items:
Canonical SMILES: CC(C)CCCCCC(=O)Nc1ccc(O)cn1
Standard InChI: InChI=1S/C14H22N2O2/c1-11(2)6-4-3-5-7-14(18)16-13-9-8-12(17)10-15-13/h8-11,17H,3-7H2,1-2H3,(H,15,16,18)
Standard InChI Key: SGRNXNAJGRDAAB-UHFFFAOYSA-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: | 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: 250.34 | Molecular Weight (Monoisotopic): 250.1681 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.75 | CX Basic pKa: 3.98 | CX LogP: 3.49 | CX LogD: 3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -0.39 |
| 1. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664] |
Source(1):
