| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4595333
Max Phase: Preclinical
Molecular Formula: C22H30F3N5O2
Molecular Weight: 453.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F
Standard InChI: InChI=1S/C22H30F3N5O2/c1-2-3-4-5-6-7-13-31-18-11-10-15(14-16(18)22(23,24)25)19-28-20(32-29-19)17-9-8-12-30(17)21(26)27/h10-11,14,17H,2-9,12-13H2,1H3,(H3,26,27)/t17-/m0/s1
Standard InChI Key: ACUOAECMLLBZNL-KRWDZBQOSA-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: Unknown | 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: 453.51 | Molecular Weight (Monoisotopic): 453.2352 | AlogP: 5.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 101.26 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.96 | CX LogP: 6.00 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.03 |
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):