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ID: ALA4546592
Max Phase: Preclinical
Molecular Formula: C23H27F9N4O2
Molecular Weight: 562.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CC2CN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2C1
Standard InChI: InChI=1S/C23H27F9N4O2/c1-33-9-15-12-36(13-16(15)10-33)18-8-17(21(24,25)26)3-2-14(18)11-34-4-6-35(7-5-34)20(37)38-19(22(27,28)29)23(30,31)32/h2-3,8,15-16,19H,4-7,9-13H2,1H3
Standard InChI Key: GLGGKOKQRXGJIL-UHFFFAOYSA-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: 562.48 | Molecular Weight (Monoisotopic): 562.1990 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 4.14 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.51 | Np Likeness Score: -0.84 |
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):