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ID: ALA1534131
Max Phase: Preclinical
Molecular Formula: C12H11N5O2
Molecular Weight: 257.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C2CCCc3nonc32)c2nonc12
Standard InChI: InChI=1S/C12H11N5O2/c13-8-5-4-7(11-12(8)17-19-16-11)6-2-1-3-9-10(6)15-18-14-9/h4-6H,1-3,13H2
Standard InChI Key: KUULVZYLNFPPRV-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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Sentrin-specific protease 1 681 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Ferritin light chain 43324 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: 257.25 | Molecular Weight (Monoisotopic): 257.0913 | AlogP: 1.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 103.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 0.96 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):