| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4446082
Max Phase: Preclinical
Molecular Formula: C35H34N4O3
Molecular Weight: 558.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
Standard InChI: InChI=1S/C35H34N4O3/c40-35(39-21-7-20-36-39)38-24-22-37(23-25-38)34(30-12-16-32(17-13-30)41-26-28-8-3-1-4-9-28)31-14-18-33(19-15-31)42-27-29-10-5-2-6-11-29/h1-21,34H,22-27H2
Standard InChI Key: ZGNZWTTYFNVIQQ-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: 558.68 | Molecular Weight (Monoisotopic): 558.2631 | AlogP: 6.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.29 | CX LogP: 6.20 | CX LogD: 6.17 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.98 |
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):