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ID: ALA4294085
Max Phase: Preclinical
Molecular Formula: C29H27N3O2
Molecular Weight: 449.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C29H27N3O2/c33-29(32-18-8-7-13-27(32)21-34-20-23-9-3-1-4-10-23)31-19-28(30-22-31)26-16-14-25(15-17-26)24-11-5-2-6-12-24/h1-7,9-17,19,22,27H,8,18,20-21H2/t27-/m1/s1
Standard InChI Key: MBXYBWRMUVCXEM-HHHXNRCGSA-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: 449.55 | Molecular Weight (Monoisotopic): 449.2103 | AlogP: 6.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.36 | 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: 1.49 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.33 |
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):