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ID: ALA1352598
Max Phase: Preclinical
Molecular Formula: C18H13N3O4
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccn1
Standard InChI: InChI=1S/C18H13N3O4/c22-18-17(16-9-5-11-24-16)20(23)14-7-1-2-8-15(14)21(18)25-12-13-6-3-4-10-19-13/h1-11H,12H2
Standard InChI Key: NIAPBRURFJXDKN-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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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: 335.32 | Molecular Weight (Monoisotopic): 335.0906 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.20 | Molecular Species: ACID | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.43 | CX Basic pKa: 3.74 | CX LogP: 0.29 | CX LogD: 1.11 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):