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ID: ALA4281842
Max Phase: Preclinical
Molecular Formula: C28H26N4O2
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
Standard InChI: InChI=1S/C28H26N4O2/c33-28(31-18-8-7-13-26(31)21-34-20-22-9-3-1-4-10-22)32-19-27(29-30-32)25-16-14-24(15-17-25)23-11-5-2-6-12-23/h1-7,9-17,19,26H,8,18,20-21H2/t26-/m1/s1
Standard InChI Key: HBMARIDCNFKNPH-AREMUKBSSA-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: 450.54 | Molecular Weight (Monoisotopic): 450.2056 | AlogP: 5.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.51 |
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):