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ID: ALA3190043
Max Phase: Preclinical
Molecular Formula: C9H11N3O3
Molecular Weight: 209.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/N=C/c1cc([N+](=O)[O-])ccc1O
Standard InChI: InChI=1S/C9H11N3O3/c1-11(2)10-6-7-5-8(12(14)15)3-4-9(7)13/h3-6,13H,1-2H3/b10-6+
Standard InChI Key: AQJFDRVAPPBQNG-UXBLZVDNSA-N
Associated Targets(Human)
DNA polymerase beta 23632 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Calpain 2 1172 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: 209.21 | Molecular Weight (Monoisotopic): 209.0800 | AlogP: 1.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.97 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.41 | CX Basic pKa: 2.47 | CX LogP: 1.20 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):