ID: ALA4081214
Chembl Id: CHEMBL4081214
PubChem CID: 137646430
Max Phase: Preclinical
Molecular Formula: C29H59NO3
Molecular Weight: 469.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCO[C@H]1CNC[C@@H](OCCCCCCCCCCCC)[C@@H]1O
Standard InChI: InChI=1S/C29H59NO3/c1-3-5-7-9-11-13-15-17-19-21-23-32-27-25-30-26-28(29(27)31)33-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3/t27-,28+,29+
Standard InChI Key: XLHZYYXHPZLQGY-WLNZHLEZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 469.80 | Molecular Weight (Monoisotopic): 469.4495 | AlogP: 7.56 | #Rotatable Bonds: 24 |
| Polar Surface Area: 50.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 8.40 | CX LogP: 8.79 | CX LogD: 7.75 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.14 | Np Likeness Score: 0.45 |
| 1. Santos C, Stauffert F, Ballereau S, Dehoux C, Rodriguez F, Bodlenner A, Compain P, Génisson Y.. (2017) Iminosugar-based ceramide mimicry for the design of new CERT START domain ligands., 25 (6): [PMID:28237558] [10.1016/j.bmc.2017.02.026] |
Source(1):
