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ID: ALA1727447
Max Phase: Preclinical
Molecular Formula: C17H13N3O3
Molecular Weight: 307.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O
Standard InChI: InChI=1S/C17H13N3O3/c1-11(19-20-16(21)12-6-8-18-9-7-12)14-10-13-4-2-3-5-15(13)23-17(14)22/h2-10H,1H3,(H,20,21)/b19-11+
Standard InChI Key: UQNZJQUFLKWHHH-YBFXNURJSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Protein RecA 2211 Activities
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Replicative DNA helicase 4206 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: 307.31 | Molecular Weight (Monoisotopic): 307.0957 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 3.03 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):