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ID: ALA3198956
Max Phase: Preclinical
Molecular Formula: C9H9Cl3N6
Molecular Weight: 271.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nn1cnnc1N/N=C/c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C9H8Cl2N6.ClH/c10-7-2-1-6(8(11)3-7)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;
Standard InChI Key: JQBCNIPKYZYSGP-GAYQJXMFSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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: 271.11 | Molecular Weight (Monoisotopic): 270.0187 | AlogP: 1.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 4.15 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: -2.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):