| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755606
Max Phase: Preclinical
Molecular Formula: C26H23F2NO3
Molecular Weight: 435.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
Standard InChI: InChI=1S/C26H23F2NO3/c27-22-16-23(28)24(30)15-21(22)26(32)29-12-10-20(11-13-29)25(31)19-8-6-18(7-9-19)14-17-4-2-1-3-5-17/h1-9,15-16,20,30H,10-14H2
Standard InChI Key: GAIGNSOBGXMEJJ-UHFFFAOYSA-N
Associated Targets(Human)
MGLL Tchem Monoglyceride lipase (1909 Activities)
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABHD6 Tchem Monoacylglycerol lipase ABHD6 (331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABHD12 Tchem Monoacylglycerol lipase ABHD12 (195 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FAAH Tchem Anandamide amidohydrolase (3465 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caov-3 cell line (328 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
OVCAR-3 (48710 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SK-OV-3 (52876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mgll Monoglyceride lipase (234 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Faah Anandamide amidohydrolase (476 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Abhd6 Monoacylglycerol lipase ABHD6 (221 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Abhd12 Monoacylglycerol lipase ABHD12 (104 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 435.47 | Molecular Weight (Monoisotopic): 435.1646 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| 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: 7.58 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
References
| 1. Granchi C,Bononi G,Ferrisi R,Gori E,Mantini G,Glasmacher S,Poli G,Palazzolo S,Caligiuri I,Rizzolio F,Canzonieri V,Perin T,Gertsch J,Sodi A,Giovannetti E,Macchia M,Minutolo F,Tuccinardi T,Chicca A. (2021) Design, synthesis and biological evaluation of second-generation benzoylpiperidine derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors., 209 [PMID:33045662] [10.1016/j.ejmech.2020.112857] |
Source
Source(1):