| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4588296
Max Phase: Preclinical
Molecular Formula: C29H26N4O
Molecular Weight: 446.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1
Standard InChI: InChI=1S/C29H26N4O/c34-29(33-15-5-14-30-33)32-18-16-31(17-19-32)28(26-12-10-22-6-1-3-8-24(22)20-26)27-13-11-23-7-2-4-9-25(23)21-27/h1-15,20-21,28H,16-19H2
Standard InChI Key: SWIQFPNACTYACJ-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: 446.55 | Molecular Weight (Monoisotopic): 446.2107 | AlogP: 5.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.32 | CX LogP: 5.05 | CX LogD: 4.78 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.36 | 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):