| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1436554
Max Phase: Preclinical
Molecular Formula: C28H21N3O
Molecular Weight: 415.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1=C(/N=C/NCc2ccccc2)Oc2ccc3ccccc3c2C1c1ccccc1
Standard InChI: InChI=1S/C28H21N3O/c29-17-24-26(22-12-5-2-6-13-22)27-23-14-8-7-11-21(23)15-16-25(27)32-28(24)31-19-30-18-20-9-3-1-4-10-20/h1-16,19,26H,18H2,(H,30,31)
Standard InChI Key: HQCQQBSCLQMTME-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 415.50 | Molecular Weight (Monoisotopic): 415.1685 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.94 | CX LogP: 5.86 | CX LogD: 5.74 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):