| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877614
Max Phase: Preclinical
Molecular Formula: C31H53NO5
Molecular Weight: 519.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCCOCOC)cc1
Standard InChI: InChI=1S/C31H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-16-19-30(33)27(2)32-31(34)28-20-22-29(23-21-28)37-25-18-15-17-24-36-26-35-3/h16,19-23,27,30,33H,4-15,17-18,24-26H2,1-3H3,(H,32,34)/b19-16+/t27-,30-/m1/s1
Standard InChI Key: ULSREINWWWDKSP-DKDNTFKZSA-N
Associated Targets(Human)
Neutral ceramidase 95 Activities
Acid ceramidase 411 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 519.77 | Molecular Weight (Monoisotopic): 519.3924 | AlogP: 7.20 | #Rotatable Bonds: 24 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.72 | CX LogD: 7.72 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.09 | Np Likeness Score: 0.23 |
References
| 1. Bielsa N, Casasampere M, Aseeri M, Casas J, Delgado A, Abad JL, Fabriàs G.. (2021) Discovery of deoxyceramide analogs as highly selective ACER3 inhibitors in live cells., 216 [PMID:33677352] [10.1016/j.ejmech.2021.113296] |
Source
Source(1):