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ID: ALA4290683
Max Phase: Preclinical
Molecular Formula: C20H20N2O5
Molecular Weight: 368.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC=C[C@@H]1COCc1ccccc1
Standard InChI: InChI=1S/C20H20N2O5/c23-20(27-19-11-9-17(10-12-19)22(24)25)21-13-5-4-8-18(21)15-26-14-16-6-2-1-3-7-16/h1-4,6-12,18H,5,13-15H2/t18-/m1/s1
Standard InChI Key: MUTMBWRUYZTJFH-GOSISDBHSA-N
Associated Targets(Human)
Sn1-specific diacylglycerol lipase alpha 416 Activities
Monoacylglycerol lipase ABHD6 331 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: 368.39 | Molecular Weight (Monoisotopic): 368.1372 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.58 |
References
| 1. Deng H, van der Wel T, van den Berg RJBHN, van den Nieuwendijk AMCH, Janssen FJ, Baggelaar MP, Overkleeft HS, van der Stelt M.. (2017) Chiral disubstituted piperidinyl ureas: a class of dual diacylglycerol lipase-α and ABHD6 inhibitors., 8 (5): [PMID:30108813] [10.1039/C7MD00029D] |
Source
Source(1):