| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281819
Max Phase: Preclinical
Molecular Formula: C25H33N5O3
Molecular Weight: 451.57
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
Standard InChI: InChI=1S/C25H33N5O3/c1-2-3-4-5-6-7-14-32-20-11-10-17-15-19(9-8-18(17)16-20)23-28-24(33-29-23)22-21(31)12-13-30(22)25(26)27/h8-11,15-16,21-22,31H,2-7,12-14H2,1H3,(H3,26,27)/t21-,22-/m0/s1
Standard InChI Key: JBIOQXBDQQFDRE-VXKWHMMOSA-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 |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 451.57 | Molecular Weight (Monoisotopic): 451.2583 | AlogP: 4.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.49 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.63 | CX LogP: 5.01 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.39 |
References
| 1. Ding T, Zhi Y, Xie W, Yao Q, Liu B.. (2021) Rational design of SphK inhibitors using crystal structures aided by computer., 213 [PMID:33454547] [10.1016/j.ejmech.2021.113164] |
Source
Source(1):