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ID: ALA4870906
Max Phase: Preclinical
Molecular Formula: C26H21F4NO3S
Molecular Weight: 503.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
Standard InChI: InChI=1S/C26H21F4NO3S/c27-23-9-6-19(32)15-22(23)25(34)31-12-10-17(11-13-31)24(33)16-4-7-20(8-5-16)35-21-3-1-2-18(14-21)26(28,29)30/h1-9,14-15,17,32H,10-13H2
Standard InChI Key: OXAVSEDRFGCUAY-UHFFFAOYSA-N
Associated Targets(Human)
MGLL Tchem Monoglyceride lipase (1909 Activities)
FA2H Tbio Fatty acid 2-hydroxylase (3 Activities)
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COLO 201 (44 Activities)
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COLO 205 (50209 Activities)
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HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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KURAMOCHI (147 Activities)
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OVCAR-3 (48710 Activities)
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OVCAR-5 (45555 Activities)
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SK-OV-3 (52876 Activities)
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MDA-MB-231 (73002 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: 503.52 | Molecular Weight (Monoisotopic): 503.1178 | AlogP: 6.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -1.35 |
References
| 1. Bononi G, Tonarini G, Poli G, Barravecchia I, Caligiuri I, Macchia M, Rizzolio F, Demontis GC, Minutolo F, Granchi C, Tuccinardi T.. (2021) Monoacylglycerol lipase (MAGL) inhibitors based on a diphenylsulfide-benzoylpiperidine scaffold., 223 [PMID:34218085] [10.1016/j.ejmech.2021.113679] |
| 2. Bononi G, Di Stefano M, Poli G, Ortore G, Meier P, Masetto F, Caligiuri I, Rizzolio F, Macchia M, Chicca A, Avan A, Giovannetti E, Vagaggini C, Brai A, Dreassi E, Valoti M, Minutolo F, Granchi C, Gertsch J, Tuccinardi T.. (2022) Reversible Monoacylglycerol Lipase Inhibitors: Discovery of a New Class of Benzylpiperidine Derivatives., 65 (10.0): [PMID:35522977] [10.1021/acs.jmedchem.1c01806] |
Source
Source(1):