| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3211333
Max Phase: Preclinical
Molecular Formula: C20H22N6O
Molecular Weight: 362.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/C=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1
Standard InChI: InChI=1S/C20H22N6O/c1-25(2)15-22-19-18(20(27)21-13-16-9-5-3-6-10-16)23-24-26(19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,21,27)/b22-15+
Standard InChI Key: QGWFIRMVGGSAGY-PXLXIMEGSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 362.44 | Molecular Weight (Monoisotopic): 362.1855 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.99 | CX Basic pKa: 6.55 | CX LogP: 2.62 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):