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ID: ALA4529300
Max Phase: Preclinical
Molecular Formula: C21H23F6N3O2
Molecular Weight: 463.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
Standard InChI: InChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2
Standard InChI Key: IWMDEBPIZOQGLH-UHFFFAOYSA-N
Associated Targets(Human)
Monoacylglycerol lipase ABHD6 331 Activities
Monoglyceride lipase 1909 Activities
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LDL-associated phospholipase A2 1338 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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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: 463.42 | Molecular Weight (Monoisotopic): 463.1694 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.43 | CX LogP: 4.24 | CX LogD: 4.20 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -1.19 |
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):