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ID: ALA1313954
Max Phase: Preclinical
Molecular Formula: C16H13N3O2
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1
Standard InChI: InChI=1S/C16H13N3O2/c1-11(20)12-5-7-13(8-6-12)18-16(21)14-10-17-19-9-3-2-4-15(14)19/h2-10H,1H3,(H,18,21)
Standard InChI Key: CDJFNGFYMWYIPZ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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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: 279.30 | Molecular Weight (Monoisotopic): 279.1008 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.89 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):