| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4536711
Max Phase: Preclinical
Molecular Formula: C22H23Cl2FN4O
Molecular Weight: 412.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1
Standard InChI: InChI=1S/C22H22ClFN4O.ClH/c1-28-21(19(23)12-26-28)14-5-7-15(8-6-14)22(29)27-20-13-25-10-9-18(20)16-3-2-4-17(24)11-16;/h2-8,11-12,18,20,25H,9-10,13H2,1H3,(H,27,29);1H/t18-,20+;/m0./s1
Standard InChI Key: VIQVHAXCPDNVHZ-VKLKMBQZSA-N
Associated Targets(non-human)
RAW264.7 (28094 Activities)
Mus musculus (284745 Activities)
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Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
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Stat3 Signal transducer and activator of transcription 3 (376 Activities)
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Stat6 Signal transducer and transcription activator 6 (17 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 412.90 | Molecular Weight (Monoisotopic): 412.1466 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.95 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 3.39 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.13 |
References
| 1. Weng Q, Che J, Zhang Z, Zheng J, Zhan W, Lin S, Tian T, Wang J, Gai R, Hu Y, Yang B, He Q, Dong X.. (2019) Phenotypic Screening-Based Identification of 3,4-Disubstituted Piperidine Derivatives as Macrophage M2 Polarization Modulators: An Opportunity for Treating Multiple Sclerosis., 62 (7): [PMID:30856328] [10.1021/acs.jmedchem.8b01635] |
Source
Source(1):