ID: ALA5171997
Chembl Id: CHEMBL5171997
PubChem CID: 168270654
Max Phase: Preclinical
Molecular Formula: C25H29NO4S
Molecular Weight: 439.58
Associated Items:
Canonical SMILES: Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN(C)CCO)cc2)c1
Standard InChI: InChI=1S/C25H29NO4S/c1-20-14-23(19-31(28,29)25-6-4-3-5-7-25)16-24(15-20)30-18-22-10-8-21(9-11-22)17-26(2)12-13-27/h3-11,14-16,27H,12-13,17-19H2,1-2H3
Standard InChI Key: FFXMVJCNFRPFAX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 439.58 | Molecular Weight (Monoisotopic): 439.1817 | AlogP: 3.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.84 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.56 | CX LogP: 4.02 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.35 |
| 1. Zhang S, Chen X, Wu C, Xu H, Xie X, Feng M, Hu S, Bai H, Gao F, Tong L, Ding J, Liu H, Xie Z, Wang J.. (2022) Novel Sphingosine Kinase 1 Inhibitor Suppresses Growth of Solid Tumor and Inhibits the Lung Metastasis of Triple-Negative Breast Cancer., 65 (11.0): [PMID:35439002] [10.1021/acs.jmedchem.2c00040] |
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