| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4570134
Max Phase: Preclinical
Molecular Formula: C25H29ClF3N5O2
Molecular Weight: 487.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
Standard InChI: InChI=1S/C25H28F3N5O2.ClH/c1-24(2,3)18-13-16(21-31-22(35-32-21)19-5-4-12-33(19)23(29)30)8-11-20(18)34-14-15-6-9-17(10-7-15)25(26,27)28;/h6-11,13,19H,4-5,12,14H2,1-3H3,(H3,29,30);1H/t19-;/m0./s1
Standard InChI Key: AGZNVEMVNPCKSX-FYZYNONXSA-N
Associated Targets(Human)
Sphingosine kinase 2 1579 Activities
Sphingosine kinase 1 1990 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 487.53 | Molecular Weight (Monoisotopic): 487.2195 | AlogP: 5.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.26 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.10 | CX LogP: 6.37 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.18 |
References
| 1. Sibley CD, Morris EA, Kharel Y, Brown AM, Huang T, Bevan DR, Lynch KR, Santos WL.. (2020) Discovery of a Small Side Cavity in Sphingosine Kinase 2 that Enhances Inhibitor Potency and Selectivity., 63 (3): [PMID:31895563] [10.1021/acs.jmedchem.9b01508] |
Source
Source(1):