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ID: ALA5278394
Max Phase: Preclinical
Molecular Formula: C22H20BrNO
Molecular Weight: 394.31
Associated Items:
Representations
Canonical SMILES: Brc1cc2c(c3ccccc13)N1OC(C2)CC1CCc1ccccc1
Standard InChI: InChI=1S/C22H20BrNO/c23-21-13-16-12-18-14-17(11-10-15-6-2-1-3-7-15)24(25-18)22(16)20-9-5-4-8-19(20)21/h1-9,13,17-18H,10-12,14H2
Standard InChI Key: LKVLJLOMWIOMFA-UHFFFAOYSA-N
Associated Targets(Human)
SPHK1 Tchem Sphingosine kinase 1 (1990 Activities)
SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)
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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 |
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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: 394.31 | Molecular Weight (Monoisotopic): 393.0728 | AlogP: 5.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 0.10 |
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):