| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4640364
Max Phase: Preclinical
Molecular Formula: C25H23FN6O2S
Molecular Weight: 490.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
Standard InChI: InChI=1S/C25H23FN6O2S/c26-19-2-4-20(5-3-19)32-22-6-1-17(13-18(22)14-28-32)24(33)31-15-21(16-31)29-8-10-30(11-9-29)25(34)23-27-7-12-35-23/h1-7,12-14,21H,8-11,15-16H2
Standard InChI Key: DQADIUKFZHPHMS-UHFFFAOYSA-N
Associated Targets(Human)
MGLL Tchem Monoglyceride lipase (1909 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 490.56 | Molecular Weight (Monoisotopic): 490.1587 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.57 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.65 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.79 |
References
| 1. Zhu B, Connolly PJ, Zhang YM, McDonnell ME, Bian H, Lin SC, Liu L, Zhang SP, Chevalier KM, Brandt MR, Milligan CM, Flores CM, Macielag MJ.. (2020) The discovery of azetidine-piperazine di-amides as potent, selective and reversible monoacylglycerol lipase (MAGL) inhibitors., 30 (14): [PMID:32527545] [10.1016/j.bmcl.2020.127243] |
| 2. Rong J, Mori W, Xia X, Schafroth MA, Zhao C, Van RS, Yamasaki T, Chen J, Xiao Z, Haider A, Ogasawara D, Hiraishi A, Shao T, Zhang Y, Chen Z, Pang F, Hu K, Xie L, Fujinaga M, Kumata K, Gou Y, Fang Y, Gu S, Wei H, Bao L, Xu H, Collier TL, Shao Y, Carson RE, Cravatt BF, Wang L, Zhang MR, Liang SH.. (2021) Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold., 64 (19.0): [PMID:34569803] [10.1021/acs.jmedchem.1c00747] |
Source
Source(1):