| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3627768
Max Phase: Preclinical
Molecular Formula: C13H15ClIN5O
Molecular Weight: 383.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(I)cc2)no1
Standard InChI: InChI=1S/C13H14IN5O.ClH/c14-9-5-3-8(4-6-9)11-17-12(20-18-11)10-2-1-7-19(10)13(15)16;/h3-6,10H,1-2,7H2,(H3,15,16);1H/t10-;/m0./s1
Standard InChI Key: VLTKYNCPSPTHMS-PPHPATTJSA-N
Associated Targets(Human)
Sphingosine kinase 1 1990 Activities
Associated Targets(non-human)
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: 383.19 | Molecular Weight (Monoisotopic): 383.0243 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| 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: 10.86 | CX LogP: 3.26 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -1.69 |
References
| 1. Congdon MD, Childress ES, Patwardhan NN, Gumkowski J, Morris EA, Kharel Y, Lynch KR, Santos WL.. (2015) Structure-activity relationship studies of the lipophilic tail region of sphingosine kinase 2 inhibitors., 25 (21): [PMID:25862200] [10.1016/j.bmcl.2015.03.041] |
Source
Source(1):