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ID: ALA4291201
Max Phase: Preclinical
Molecular Formula: C27H24N4O
Molecular Weight: 420.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCC=C[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
Standard InChI: InChI=1S/C27H24N4O/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/h1-7,9-17,20,25H,8,18-19H2/t25-/m0/s1
Standard InChI Key: FKQUPBBZHZMZAO-VWLOTQADSA-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: 420.52 | Molecular Weight (Monoisotopic): 420.1950 | AlogP: 5.45 | #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: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.38 |
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):