ID: ALA4085698
Chembl Id: CHEMBL4085698
PubChem CID: 132961374
Max Phase: Preclinical
Molecular Formula: C29H59NO3
Molecular Weight: 469.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCO[C@@H]1CN(CCCCCCCCCCCC)C[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C29H59NO3/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-27(31)29(32)28(26-30)33-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,31-32H,3-26H2,1-2H3/t27-,28-,29+/m1/s1
Standard InChI Key: GPKKLTKMEKZHNU-NLDZOOGBSA-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: 7.25 | #Rotatable Bonds: 23 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 8.52 | CX LogP: 8.53 | CX LogD: 7.38 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: 0.24 |
| 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] |
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