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ID: ALA1367597
Max Phase: Preclinical
Molecular Formula: C13H9Cl3N2O
Molecular Weight: 315.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl
Standard InChI: InChI=1S/C13H9Cl3N2O/c14-9-2-1-8(10(15)6-9)5-13(19)18-12-3-4-17-7-11(12)16/h1-4,6-7H,5H2,(H,17,18,19)
Standard InChI Key: KMBJXOGZAYBDSM-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
HEK293 82097 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Alpha trans-inducing protein (VP16) 945 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: 315.59 | Molecular Weight (Monoisotopic): 313.9780 | AlogP: 4.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: 4.06 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):