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ID: ALA3190514
Max Phase: Preclinical
Molecular Formula: C10H10N4O2
Molecular Weight: 218.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N/N=C(\C#N)C(N)=O)cc1
Standard InChI: InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)13-14-9(6-11)10(12)15/h2-5,13H,1H3,(H2,12,15)/b14-9+
Standard InChI Key: GBQSUNNLJBYSQN-NTEUORMPSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Glutaminase kidney isoform, mitochondrial 16997 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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60S ribosomal protein L19-A 106 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: 218.22 | Molecular Weight (Monoisotopic): 218.0804 | AlogP: 0.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.50 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.37 | CX Basic pKa: 7.59 | CX LogP: 1.40 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):