| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA447685
Max Phase: Preclinical
Molecular Formula: C20H41NO2
Molecular Weight: 327.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C
Standard InChI: InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m1/s1
Standard InChI Key: YRXOQXUDKDCXME-QWKHPXNBSA-N
Associated Targets(Human)
SPHK1 Tchem Sphingosine kinase 1 (1990 Activities)
SPHK2 Tchem Sphingosine kinase 2 (1579 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 |
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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: 327.55 | Molecular Weight (Monoisotopic): 327.3137 | AlogP: 4.53 | #Rotatable Bonds: 16 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 5.38 | CX LogD: 3.86 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: 1.10 |
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):