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ID: ALA1423731
Max Phase: Preclinical
Molecular Formula: C12H10N4O5
Molecular Weight: 290.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)N1
Standard InChI: InChI=1S/C12H10N4O5/c17-10-9(11(18)14-12(19)13-10)16-15-6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5,15H,3-4H2,(H2,13,14,17,18,19)
Standard InChI Key: SXZFSLFVXURLQG-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Microtubule-associated protein tau 95507 Activities
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Lysine-specific demethylase 4A 52245 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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HEK293 82097 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Luciferase 1637 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 Activities
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Alpha trans-inducing protein (VP16) 945 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: 290.24 | Molecular Weight (Monoisotopic): 290.0651 | AlogP: -0.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 118.12 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.34 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):