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ID: ALA4294845
Max Phase: Preclinical
Molecular Formula: C22H21BrN4O2
Molecular Weight: 453.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1
Standard InChI: InChI=1S/C22H21BrN4O2/c23-19-11-9-18(10-12-19)21-14-27(25-24-21)22(28)26-13-5-4-8-20(26)16-29-15-17-6-2-1-3-7-17/h1-4,6-12,14,20H,5,13,15-16H2/t20-/m1/s1
Standard InChI Key: WYYVDKJEJNNIGE-HXUWFJFHSA-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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Phospholipase DDHD2 10 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: 453.34 | Molecular Weight (Monoisotopic): 452.0848 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.68 |
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):