| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878925
Max Phase: Preclinical
Molecular Formula: C29H49NO5
Molecular Weight: 491.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCOCCOC)cc1
Standard InChI: InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28(31)25(2)30-29(32)26-17-19-27(20-18-26)35-24-23-34-22-21-33-3/h15-20,25,28,31H,4-14,21-24H2,1-3H3,(H,30,32)/b16-15+/t25-,28-/m1/s1
Standard InChI Key: JDDRFZWYTVDHCL-HTJPCGSQSA-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: 491.71 | Molecular Weight (Monoisotopic): 491.3611 | AlogP: 6.07 | #Rotatable Bonds: 22 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.59 | CX LogD: 6.59 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.15 | Np Likeness Score: -0.01 |
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):