ID: ALA5179763
Chembl Id: CHEMBL5179763
PubChem CID: 134160121
Max Phase: Preclinical
Molecular Formula: C19H21ClF3NO2
Molecular Weight: 387.83
Associated Items:
Canonical SMILES: [11CH3]Oc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
Standard InChI: InChI=1S/C19H21ClF3NO2/c1-26-12-2-3-14(20)13(4-12)15(25)24-11-16-5-17(21)8-18(22,6-16)10-19(23,7-16)9-17/h2-4H,5-11H2,1H3,(H,24,25)/i1-1
Standard InChI Key: DWSQAAMUNCFYTG-BJUDXGSMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 387.83 | Molecular Weight (Monoisotopic): 387.1213 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.82 |
| 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] |
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