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ID: ALA3809675
Max Phase: Preclinical
Molecular Formula: C24H37ClN4O
Molecular Weight: 396.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl
Standard InChI: InChI=1S/C24H36N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21-27-23(29-28-21)24(17-18-24)22(25)26;/h13-16H,2-12,17-18H2,1H3,(H3,25,26);1H
Standard InChI Key: GKLFRECPDGZABT-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Sphingosine kinase 2 1579 Activities
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Associated Targets(non-human)
Sphingosine kinase 2 214 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: 396.58 | Molecular Weight (Monoisotopic): 396.2889 | AlogP: 6.17 | #Rotatable Bonds: 14 |
| Polar Surface Area: 88.79 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.47 | CX LogP: 7.41 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.23 | Np Likeness Score: -0.37 |
References
| 1. Houck JD, Dawson TK, Kennedy AJ, Kharel Y, Naimon ND, Field SD, Lynch KR, Macdonald TL.. (2016) Structural Requirements and Docking Analysis of Amidine-Based Sphingosine Kinase 1 Inhibitors Containing Oxadiazoles., 7 (5): [PMID:27190598] [10.1021/acsmedchemlett.6b00002] |
| 2. Ohno H, Honda M, Hamada N, Miyagaki J, Iwata A, Otsuki K, Maruyama T, Nakamura S, Nakanishi I, Inuki S, Fujii N, Oishi S.. (2017) Identification of selective inhibitors of sphingosine kinases 1 and 2 through a structure-activity relationship study of 4-epi-jaspine B., 25 (12): [PMID:28408190] [10.1016/j.bmc.2017.03.059] |
Source
Source(1):