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ID: ALA1550794
Max Phase: Preclinical
Molecular Formula: C13H10Cl2N2O2S
Molecular Weight: 329.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)c1cccs1
Standard InChI: InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)7-9)6-12(16)17-19-13(18)11-2-1-5-20-11/h1-5,7H,6H2,(H2,16,17)
Standard InChI Key: XCVDOOVGNXIUAH-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Chromobox protein homolog 1 92434 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Alpha-synuclein 10960 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Citrate synthase, peroxisomal 26 Activities
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60S ribosomal protein L19-A 106 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Plasmodium falciparum 966862 Activities
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HSP90 947 Activities
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Aberrant vpr protein 14595 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: 329.21 | Molecular Weight (Monoisotopic): 327.9840 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 4.25 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):