ID: ALA4740910
Chembl Id: CHEMBL4740910
PubChem CID: 162646475
Max Phase: Preclinical
Molecular Formula: C20H40N2O3
Molecular Weight: 356.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N[C@H]1CN[C@H](CCCCCCCCCCCOC2CCOCC2)[C@H]1O
Standard InChI: InChI=1S/C20H40N2O3/c21-18-16-22-19(20(18)23)10-8-6-4-2-1-3-5-7-9-13-25-17-11-14-24-15-12-17/h17-20,22-23H,1-16,21H2/t18-,19+,20-/m0/s1
Standard InChI Key: QDMQDDJCBIUKNB-ZCNNSNEGSA-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: 356.55 | Molecular Weight (Monoisotopic): 356.3039 | AlogP: 2.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 76.74 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.98 | CX Basic pKa: 10.32 | CX LogP: 2.38 | CX LogD: -0.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 0.81 |
| 1. Chen HJ,Yang HR,Zhi Y,Yao QQ,Liu B. (2021) Evaluation of pyrrolidine-based analog of jaspine B as potential SphK1 inhibitors against rheumatoid arthritis., 34 [PMID:33347967] [10.1016/j.bmcl.2020.127754] |
| 2. Ding T, Zhi Y, Xie W, Yao Q, Liu B.. (2021) Rational design of SphK inhibitors using crystal structures aided by computer., 213 [PMID:33454547] [10.1016/j.ejmech.2021.113164] |
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