| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197108
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O3
Molecular Weight: 380.83
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Cl)c(-c2cccc3cc(C(=O)N[C@H]4CC[C@@H](O)C4)oc23)c1
Standard InChI: InChI=1S/C21H17ClN2O3/c22-18-7-4-12(11-23)8-17(18)16-3-1-2-13-9-19(27-20(13)16)21(26)24-14-5-6-15(25)10-14/h1-4,7-9,14-15,25H,5-6,10H2,(H,24,26)/t14-,15+/m0/s1
Standard InChI Key: ULGBDVGBFRPXRT-LSDHHAIUSA-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: 380.83 | Molecular Weight (Monoisotopic): 380.0928 | AlogP: 4.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.76 |
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):