| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4439400
Max Phase: Preclinical
Molecular Formula: C22H24F9N3O3
Molecular Weight: 549.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2[C@@H]3CC[C@H]2COC3)CC1
Standard InChI: InChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-15-3-4-16(34)12-36-11-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2/t15-,16+
Standard InChI Key: FHODREPDGXGHBI-IYBDPMFKSA-N
Associated Targets(Human)
LDL-associated phospholipase A2 1338 Activities
Monoacylglycerol lipase ABHD6 331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoglyceride lipase 1909 Activities
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Associated Targets(non-human)
Monoglyceride lipase 234 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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 |
|---|
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: 549.43 | Molecular Weight (Monoisotopic): 549.1674 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.28 | CX LogP: 4.87 | CX LogD: 4.84 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -0.82 |
References
| 1. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA.. (2018) Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders., 61 (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951] |
Source
Source(1):