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ID: ALA4453931
Max Phase: Preclinical
Molecular Formula: C22H20ClF6N5O2
Molecular Weight: 499.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
Standard InChI: InChI=1S/C22H19F6N5O2.ClH/c23-21(24,25)14-6-3-12(4-7-14)11-34-17-8-5-13(10-15(17)22(26,27)28)18-31-19(35-32-18)16-2-1-9-33(16)20(29)30;/h3-8,10,16H,1-2,9,11H2,(H3,29,30);1H/t16-;/m0./s1
Standard InChI Key: ZDKPDAPDQHUTOH-NTISSMGPSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Sphingosine kinase 2 1579 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Mus musculus 284745 Activities
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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: 499.42 | Molecular Weight (Monoisotopic): 499.1443 | AlogP: 5.38 | #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: 10.96 | CX LogP: 5.66 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.20 |
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] |
| 2. Li H,Sibley CD,Kharel Y,Huang T,Brown AM,Wonilowicz LG,Bevan DR,Lynch KR,Santos WL. (2021) Lipophilic tail modifications of 2-(hydroxymethyl)pyrrolidine scaffold reveal dual sphingosine kinase 1 and 2 inhibitors., 30 [PMID:33385956] [10.1016/j.bmc.2020.115941] |
Source
Source(1):