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ID: ALA3967137
Max Phase: Preclinical
Molecular Formula: C32H32F2N4O3
Molecular Weight: 558.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1C[C@@H](OCC2CC2)CC[C@@H]1Cc1ccccc1)n1ncc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
Standard InChI: InChI=1S/C32H32F2N4O3/c33-26-12-8-24(9-13-26)32(40,25-10-14-27(34)15-11-25)30-19-35-38(36-30)31(39)37-20-29(41-21-23-6-7-23)17-16-28(37)18-22-4-2-1-3-5-22/h1-5,8-15,19,23,28-29,40H,6-7,16-18,20-21H2/t28-,29+/m1/s1
Standard InChI Key: LGBQVORQOWSIEF-WDYNHAJCSA-N
Associated Targets(Human)
Monoacylglycerol lipase ABHD6 331 Activities
Sn1-specific diacylglycerol lipase alpha 416 Activities
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Associated Targets(non-human)
Sn1-specific diacylglycerol lipase alpha 127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoacylglycerol lipase ABHD6 221 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 558.63 | Molecular Weight (Monoisotopic): 558.2442 | AlogP: 5.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -0.62 |
References
| 1. Deng H, Kooijman S, van den Nieuwendijk AM, Ogasawara D, van der Wel T, van Dalen F, Baggelaar MP, Janssen FJ, van den Berg RJ, den Dulk H, Cravatt BF, Overkleeft HS, Rensen PC, van der Stelt M.. (2017) Triazole Ureas Act as Diacylglycerol Lipase Inhibitors and Prevent Fasting-Induced Refeeding., 60 (1): [PMID:27992221] [10.1021/acs.jmedchem.6b01482] |
Source
Source(1):