ID: ALA4102108
Chembl Id: CHEMBL4102108
PubChem CID: 137660567
Max Phase: Preclinical
Molecular Formula: C17H35NO3
Molecular Weight: 301.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-21-16-14-18-13-15(19)17(16)20/h15-20H,2-14H2,1H3/t15-,16+,17+/m1/s1
Standard InChI Key: COMCBKHMRMINND-IKGGRYGDSA-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: 301.47 | Molecular Weight (Monoisotopic): 301.2617 | AlogP: 2.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 61.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 8.46 | CX LogP: 3.27 | CX LogD: 2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 0.90 |
| 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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