| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4437989
Max Phase: Preclinical
Molecular Formula: C36H33N5O3
Molecular Weight: 583.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn(C(=O)N2CCN(C(c3ccc(OCc4ccccc4)cc3)c3ccc(OCc4ccccc4)cc3)CC2)c1
Standard InChI: InChI=1S/C36H33N5O3/c37-23-30-24-38-41(25-30)36(42)40-21-19-39(20-22-40)35(31-11-15-33(16-12-31)43-26-28-7-3-1-4-8-28)32-13-17-34(18-14-32)44-27-29-9-5-2-6-10-29/h1-18,24-25,35H,19-22,26-27H2
Standard InChI Key: GBNHZQHAOJZSIB-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: 583.69 | Molecular Weight (Monoisotopic): 583.2583 | AlogP: 6.29 | #Rotatable Bonds: 9 |
| 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: 6.25 | CX LogP: 6.06 | CX LogD: 6.03 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.95 |
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):