| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191157
Max Phase: Preclinical
Molecular Formula: C25H16F3N3O3
Molecular Weight: 463.42
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2cnccc2n1)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
Standard InChI: InChI=1S/C25H16F3N3O3/c26-25(27,28)14-33-20-7-2-1-5-17(20)18-6-3-4-15-12-21(34-23(15)18)24(32)31-22-9-8-16-13-29-11-10-19(16)30-22/h1-13H,14H2,(H,30,31,32)
Standard InChI Key: WLULQHXOQUZJLL-UHFFFAOYSA-N
Associated Targets(Human)
Ceramide glucosyltransferase 308 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 463.42 | Molecular Weight (Monoisotopic): 463.1144 | AlogP: 6.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 2.95 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.25 |
References
| 1. Sabnis RW.. (2022) Modified Benzofuran-carboxamide Compounds as Glucosylceramide Synthase Inhibitors for Treating Diseases., 13 (6.0): [PMID:35707161] [10.1021/acsmedchemlett.2c00182] |
Source
Source(1):