ID: ALA4637654
Chembl Id: CHEMBL4637654
PubChem CID: 156012576
Max Phase: Preclinical
Molecular Formula: C30H61NO4
Molecular Weight: 499.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCCCO[C@H]1CN(CCCCCCCCCCCC)[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H61NO4/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-28(30(34)29(33)27(31)26-32)35-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34H,3-26H2,1-2H3/t27-,28+,29-,30-/m1/s1
Standard InChI Key: NELFKPQMUBVGPU-GOGZTAQTSA-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: Unknown | 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: 499.82 | Molecular Weight (Monoisotopic): 499.4601 | AlogP: 6.61 | #Rotatable Bonds: 24 |
| Polar Surface Area: 73.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 8.39 | CX LogP: 7.90 | CX LogD: 6.87 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: 0.56 |
| 1. Castellan T, Santos C, Rodriguez F, Lepage ML, Liang Y, Bodlenner A, Compain P, Génisson Y, Dehoux C, Ballereau S.. (2020) N,O-Dialkyl deoxynojirimycin derivatives as CERT START domain ligands., 30 (2): [PMID:31757669] [10.1016/j.bmcl.2019.126796] |
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