| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4473353
Max Phase: Preclinical
Molecular Formula: C24H25ClF3N5O2
Molecular Weight: 471.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
Standard InChI: InChI=1S/C24H24F3N5O2.ClH/c1-2-4-16-13-17(21-30-22(34-31-21)19-5-3-12-32(19)23(28)29)8-11-20(16)33-14-15-6-9-18(10-7-15)24(25,26)27;/h2,6-11,13,19H,1,3-5,12,14H2,(H3,28,29);1H/t19-;/m0./s1
Standard InChI Key: VXZXHBSDHBGGAP-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: 471.48 | Molecular Weight (Monoisotopic): 471.1882 | AlogP: 5.09 | #Rotatable Bonds: 7 |
| 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: 11.17 | CX LogP: 5.86 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -1.00 |
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):