| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205276
Max Phase: Preclinical
Molecular Formula: C18H14F4N2O3
Molecular Weight: 382.31
Associated Items:
Representations
Canonical SMILES: OCc1ccc(-c2noc(-c3ccc(OCC[18F])c(C(F)(F)F)c3)n2)cc1
Standard InChI: InChI=1S/C18H14F4N2O3/c19-7-8-26-15-6-5-13(9-14(15)18(20,21)22)17-23-16(24-27-17)12-3-1-11(10-25)2-4-12/h1-6,9,25H,7-8,10H2/i19-1
Standard InChI Key: MHXTXRZADPVWNK-AWDFDDCISA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-1 5806 Activities
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: 382.31 | Molecular Weight (Monoisotopic): 382.0941 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.12 |
References
| 1. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH.. (2021) The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO., 64 (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571] |
Source
Source(1):