| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195638
Max Phase: Preclinical
Molecular Formula: C23H21ClN2O4
Molecular Weight: 424.88
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(C#N)cc1-c1cc(Cl)cc2cc(C(=O)N[C@H]3C[C@@H](O)C3)oc12
Standard InChI: InChI=1S/C23H21ClN2O4/c1-12(2)29-20-4-3-13(11-25)5-18(20)19-8-15(24)6-14-7-21(30-22(14)19)23(28)26-16-9-17(27)10-16/h3-8,12,16-17,27H,9-10H2,1-2H3,(H,26,28)/t16-,17+
Standard InChI Key: PVANEXPBWDHVOM-CALCHBBNSA-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: 424.88 | Molecular Weight (Monoisotopic): 424.1190 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
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):