| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4462931
Max Phase: Preclinical
Molecular Formula: C22H26N4O2
Molecular Weight: 378.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCN(C)C(=O)n1cccn1)Cc1cccc(OCc2ccccc2)c1
Standard InChI: InChI=1S/C22H26N4O2/c1-24(14-15-25(2)22(27)26-13-7-12-23-26)17-20-10-6-11-21(16-20)28-18-19-8-4-3-5-9-19/h3-13,16H,14-15,17-18H2,1-2H3
Standard InChI Key: ANRJTRRUIVNTPM-UHFFFAOYSA-N
Associated Targets(non-human)
Anandamide amidohydrolase 476 Activities
Monoglyceride lipase 234 Activities
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Monoacylglycerol lipase ABHD6 221 Activities
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Neutral cholesterol ester hydrolase 1 53 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 378.48 | Molecular Weight (Monoisotopic): 378.2056 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.60 | 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: 7.92 | CX LogP: 3.02 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.55 |
References
| 1. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL.. (2019) N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases., 27 (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020] |
Source
Source(1):