| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851783
Max Phase: Preclinical
Molecular Formula: C31H53NO3
Molecular Weight: 487.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCCCC)cc1
Standard InChI: InChI=1S/C31H53NO3/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-30(33)27(3)32-31(34)28-22-24-29(25-23-28)35-26-20-18-9-7-5-2/h19,21-25,27,30,33H,4-18,20,26H2,1-3H3,(H,32,34)/b21-19+/t27-,30-/m1/s1
Standard InChI Key: MVGBRJIEIXQOPQ-YFQIJEAWSA-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: 487.77 | Molecular Weight (Monoisotopic): 487.4025 | AlogP: 8.38 | #Rotatable Bonds: 22 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.34 | CX LogD: 9.34 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: 0.18 |
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):