ID: ALA5275806
Chembl Id: CHEMBL5275806
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Associated Items:
Canonical SMILES: O=C(Nc1ccc(O)cc1)c1ccc(C2CCCCC2)cc1
Standard InChI: InChI=1S/C19H21NO2/c21-18-12-10-17(11-13-18)20-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14,21H,1-5H2,(H,20,22)
Standard InChI Key: OVKMQDFQPDXQFD-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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.44 | CX Basic pKa: ┄ | CX LogP: 4.88 | CX LogD: 4.87 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.62 |
| 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):
