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ID: ALA3906477
Max Phase: Preclinical
Molecular Formula: C27H26N4O
Molecular Weight: 422.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
Standard InChI: InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2/t25-/m1/s1
Standard InChI Key: JKJMWHULJIOKPJ-RUZDIDTESA-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
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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: 422.53 | Molecular Weight (Monoisotopic): 422.2107 | AlogP: 5.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.79 |
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] |
| 2. 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] |
| 3. Deng H, Li W.. (2020) Therapeutic potential of targeting α/β-Hydrolase domain-containing 6 (ABHD6)., 198 [PMID:32371333] [10.1016/j.ejmech.2020.112353] |
Source
Source(1):