| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3211143
Max Phase: Preclinical
Molecular Formula: C17H14N4O5
Molecular Weight: 354.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C1/CCCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H14N4O5/c22-17(12-8-13(20(23)24)10-14(9-12)21(25)26)19-18-16-7-3-5-11-4-1-2-6-15(11)16/h1-2,4,6,8-10H,3,5,7H2,(H,19,22)/b18-16-
Standard InChI Key: XTOGSEVMAKOQNH-VLGSPTGOSA-N
Associated Targets(non-human)
Calpain 2 1172 Activities
Nuclear receptor ROR-gamma 89407 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 354.32 | Molecular Weight (Monoisotopic): 354.0964 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.49 | CX Basic pKa: 0.50 | CX LogP: 3.44 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):