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ID: ALA4467076
Max Phase: Preclinical
Molecular Formula: C25H23N3O2
Molecular Weight: 397.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C25H23N3O2/c1-19-16-27-28(18-19)25(29)26-17-20-12-14-23(15-13-20)30-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-16,18,24H,17H2,1H3,(H,26,29)
Standard InChI Key: QXJQWHGSLPGQSL-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: 397.48 | Molecular Weight (Monoisotopic): 397.1790 | AlogP: 5.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | 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):