| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4522687
Max Phase: Preclinical
Molecular Formula: C20H22F9N3O3
Molecular Weight: 523.40
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)cc2N2CC[C@H](O)C2)CC1
Standard InChI: InChI=1S/C20H22F9N3O3/c21-18(22,23)13-2-1-12(15(9-13)32-4-3-14(33)11-32)10-30-5-7-31(8-6-30)17(34)35-16(19(24,25)26)20(27,28)29/h1-2,9,14,16,33H,3-8,10-11H2/t14-/m0/s1
Standard InChI Key: PICHAYNTYNMQDD-AWEZNQCLSA-N
Associated Targets(Human)
LDL-associated phospholipase A2 1338 Activities
Monoacylglycerol lipase ABHD6 331 Activities
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Monoglyceride lipase 1909 Activities
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Associated Targets(non-human)
Monoglyceride lipase 234 Activities
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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 |
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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: 523.40 | Molecular Weight (Monoisotopic): 523.1517 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.36 | CX LogP: 3.82 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -0.96 |
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):