| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559005
Max Phase: Preclinical
Molecular Formula: C30H25N5O
Molecular Weight: 471.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
Standard InChI: InChI=1S/C30H25N5O/c31-19-22-20-32-35(21-22)30(36)34-15-13-33(14-16-34)29(27-11-9-23-5-1-3-7-25(23)17-27)28-12-10-24-6-2-4-8-26(24)18-28/h1-12,17-18,20-21,29H,13-16H2
Standard InChI Key: UJIAUZYNODIQTQ-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 471.56 | Molecular Weight (Monoisotopic): 471.2059 | AlogP: 5.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.16 | 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: 7.28 | CX LogP: 4.90 | CX LogD: 4.66 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.02 |
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):