| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266608
Max Phase: Preclinical
Molecular Formula: C22H39NO5
Molecular Weight: 397.56
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19-,20+,21+,22?/m1/s1
Standard InChI Key: XVYLNHVEAOOEGI-IEILSEDFSA-N
Associated Targets(non-human)
Ceramide glucosyltransferase 150 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: 397.56 | Molecular Weight (Monoisotopic): 397.2828 | AlogP: 1.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.23 | CX LogP: 0.90 | CX LogD: 0.01 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: 0.75 |
References
| 1. Govindarajan M.. (2018) Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics., 143 [PMID:29126728] [10.1016/j.ejmech.2017.10.015] |
Source
Source(1):