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ID: ALA1334674
Max Phase: Preclinical
Molecular Formula: C16H16N4O2
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1
Standard InChI: InChI=1S/C16H16N4O2/c1-10-8-15-16(9-14(10)17-11(2)21)19-20(18-15)12-4-6-13(22-3)7-5-12/h4-9H,1-3H3,(H,17,21)
Standard InChI Key: IATFJLQWWAEOEA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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
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Properties
| Molecular Weight: 296.33 | Molecular Weight (Monoisotopic): 296.1273 | AlogP: 2.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):