| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4532522
Max Phase: Preclinical
Molecular Formula: C25H20N4O2
Molecular Weight: 408.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C25H20N4O2/c26-15-20-17-28-29(18-20)25(30)27-16-19-11-13-23(14-12-19)31-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17-18,24H,16H2,(H,27,30)
Standard InChI Key: BOSXOYYJOHVQBA-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: 408.46 | Molecular Weight (Monoisotopic): 408.1586 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
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):