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ID: ALA4466342
Max Phase: Preclinical
Molecular Formula: C23H26FNO3
Molecular Weight: 383.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1
Standard InChI: InChI=1S/C23H26FNO3/c1-2-3-4-16-5-7-17(8-6-16)22(27)18-11-13-25(14-12-18)23(28)19-9-10-20(24)21(26)15-19/h5-10,15,18,26H,2-4,11-14H2,1H3
Standard InChI Key: ZHQIHJFXLFNJRR-UHFFFAOYSA-N
Associated Targets(Human)
ABHD6 Tchem Monoacylglycerol lipase ABHD6 (331 Activities)
FAAH Tchem Anandamide amidohydrolase (3465 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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MGLL Tchem Monoglyceride lipase (1909 Activities)
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ABHD12 Tchem Monoacylglycerol lipase ABHD12 (195 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: 383.46 | Molecular Weight (Monoisotopic): 383.1897 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.84 |
References
| 1. Granchi C, Lapillo M, Glasmacher S, Bononi G, Licari C, Poli G, El Boustani M, Caligiuri I, Rizzolio F, Gertsch J, Macchia M, Minutolo F, Tuccinardi T, Chicca A.. (2019) Optimization of a Benzoylpiperidine Class Identifies a Highly Potent and Selective Reversible Monoacylglycerol Lipase (MAGL) Inhibitor., 62 (4): [PMID:30715876] [10.1021/acs.jmedchem.8b01483] |
Source
Source(1):