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ID: ALA3546995
Max Phase: Preclinical
Molecular Formula: C22H33N5O
Molecular Weight: 383.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(-c2noc(C[C@@H]3CCCN3C(=N)N)n2)cc1
Standard InChI: InChI=1S/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24)/t19-/m0/s1
Standard InChI Key: XYEFLMJWAKFSAI-IBGZPJMESA-N
Associated Targets(Human)
SPHK1 Tchem Sphingosine kinase 1 (1990 Activities)
SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 383.54 | Molecular Weight (Monoisotopic): 383.2685 | AlogP: 4.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.03 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.05 | CX LogP: 5.89 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.74 |
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. 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] |
Source
Source(1):