| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2403822
Max Phase: Preclinical
Molecular Formula: C18H31NO2
Molecular Weight: 293.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(C[C@@H](O)[C@@H](N)CO)cc1
Standard InChI: InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-18(21)17(19)14-20/h9-12,17-18,20-21H,2-8,13-14,19H2,1H3/t17-,18+/m0/s1
Standard InChI Key: WHQSCCXOZWMIQW-ZWKOTPCHSA-N
Associated Targets(non-human)
Sphingosine kinase 1 13 Activities
Sphingosine kinase 2 214 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 293.45 | Molecular Weight (Monoisotopic): 293.2355 | AlogP: 2.81 | #Rotatable Bonds: 11 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 3.75 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 0.86 |
References
| 1. Hara-Yokoyama M, Terasawa K, Ichinose S, Watanabe A, Podyma-Inoue KA, Akiyoshi K, Igarashi Y, Yanagishita M.. (2013) Sphingosine kinase 2 inhibitor SG-12 induces apoptosis via phosphorylation by sphingosine kinase 2., 23 (7): [PMID:23434415] [10.1016/j.bmcl.2013.01.083] |
Source
Source(1):