| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192371
Max Phase: Preclinical
Molecular Formula: C27H27F2N3O4
Molecular Weight: 495.53
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
Standard InChI: InChI=1S/C27H27F2N3O4/c1-27(2,35)16-9-11-17(12-10-16)32-14-20-19(25(32)33)13-21(26(34)31(3)4)30-24(20)18-7-5-6-8-22(18)36-15-23(28)29/h5-13,23,35H,14-15H2,1-4H3
Standard InChI Key: PVQRSMNJTRDLDP-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: 495.53 | Molecular Weight (Monoisotopic): 495.1970 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -0.78 |
References
| 1. Wang J, Reynolds M, Ibáñez I, Sasaki Y, Tanaka Y, Kikuchi F, Ohashi T, Sato S, Miyabayashi M, Fujii T, Tanaka Y.. (2022) Photoredox-based late-stage functionalization in SAR study for in vivo potent glucosylceramide synthase inhibitor., 77 [PMID:36341811] [10.1016/j.bmcl.2022.129039] |
Source
Source(1):