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ID: ALA1506427
Max Phase: Preclinical
Molecular Formula: C11H6Cl3N3O
Molecular Weight: 302.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C11H6Cl3N3O/c12-11(13,14)9(18)6(5-15)10-16-7-3-1-2-4-8(7)17-10/h1-4,18H,(H,16,17)/b9-6-
Standard InChI Key: PMRCKYQHCFYIPW-TWGQIWQCSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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HepG2 196354 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 302.55 | Molecular Weight (Monoisotopic): 300.9576 | AlogP: 3.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.70 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.15 | CX Basic pKa: 4.89 | CX LogP: 1.14 | CX LogD: -0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):