| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524362
Max Phase: Preclinical
Molecular Formula: C36H35N5O3
Molecular Weight: 585.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1
Standard InChI: InChI=1S/C36H35N5O3/c1-39(21-22-40(2)36(42)41-25-30(23-37)24-38-41)35(31-13-17-33(18-14-31)43-26-28-9-5-3-6-10-28)32-15-19-34(20-16-32)44-27-29-11-7-4-8-12-29/h3-20,24-25,35H,21-22,26-27H2,1-2H3
Standard InChI Key: OSMAFDPQOFGULO-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: 585.71 | Molecular Weight (Monoisotopic): 585.2740 | AlogP: 6.53 | #Rotatable Bonds: 12 |
| Polar Surface Area: 83.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.94 | CX LogP: 6.23 | CX LogD: 5.58 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -0.83 |
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):