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ID: ALA1368548
Max Phase: Preclinical
Molecular Formula: C26H24FN3O3
Molecular Weight: 445.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccccc2)(c2ccccc2)N2CCN(C(=O)NCc3ccc(F)cc3)CC12
Standard InChI: InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-25(32)29-15-16-30-23(18-29)24(31)33-26(30,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,32)
Standard InChI Key: OFXXHUFGFRCOAG-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 445.49 | Molecular Weight (Monoisotopic): 445.1802 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.21 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.79 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):