ID: ALA5280582
Chembl Id: CHEMBL5280582
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Associated Items:
Canonical SMILES: O=C(Nc1ccc(O)cn1)c1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C18H20N2O2/c21-16-10-11-17(19-12-16)20-18(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13,21H,1-5H2,(H,19,20,22)
Standard InChI Key: RIDXQLJSGYSEHG-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 4.09 | #Rotatable Bonds: 3 |
| 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: 8.74 | CX Basic pKa: 2.63 | CX LogP: 4.25 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -0.75 |
| 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):
