| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853829
Max Phase: Preclinical
Molecular Formula: C30H51NO3
Molecular Weight: 473.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCCC)cc1
Standard InChI: InChI=1S/C30H51NO3/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-29(32)26(3)31-30(33)27-21-23-28(24-22-27)34-25-19-9-7-5-2/h18,20-24,26,29,32H,4-17,19,25H2,1-3H3,(H,31,33)/b20-18+/t26-,29-/m1/s1
Standard InChI Key: MFGDCXBVCSHJSQ-JLRCSLOCSA-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: 473.74 | Molecular Weight (Monoisotopic): 473.3869 | AlogP: 7.99 | #Rotatable Bonds: 21 |
| 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: 8.90 | CX LogD: 8.90 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: 0.19 |
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):