ID: ALA5196667
Chembl Id: CHEMBL5196667
PubChem CID: 168285947
Max Phase: Preclinical
Molecular Formula: C15H18ClFN2O2
Molecular Weight: 312.77
Associated Items:
Canonical SMILES: O=C1Nc2c(Cl)ccc(OCC[18F])c2C2(CCCCC2)N1
Standard InChI: InChI=1S/C15H18ClFN2O2/c16-10-4-5-11(21-9-8-17)12-13(10)18-14(20)19-15(12)6-2-1-3-7-15/h4-5H,1-3,6-9H2,(H2,18,19,20)/i17-1
Standard InChI Key: DHIGHMQJWJSUEL-SJPDSGJFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 312.77 | Molecular Weight (Monoisotopic): 312.1041 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.65 | CX Basic pKa: ┄ | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.54 |
| 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] |
| 2. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH.. (2021) Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery., 64 (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115] |
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