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ID: ALA3213034
Max Phase: Preclinical
Molecular Formula: C19H16BrN9O3
Molecular Weight: 498.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CNc1ccccc1
Standard InChI: InChI=1S/C19H16BrN9O3/c20-12-6-7-15(30)11(8-12)9-23-25-19(31)16-14(10-22-13-4-2-1-3-5-13)29(28-24-16)18-17(21)26-32-27-18/h1-9,22,30H,10H2,(H2,21,26)(H,25,31)/b23-9+
Standard InChI Key: YMPSAZJWHGAVHM-NUGSKGIGSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Streptokinase A 5805 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 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
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Mechanisms of Action
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Properties
| Molecular Weight: 498.30 | Molecular Weight (Monoisotopic): 497.0559 | AlogP: 2.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 3.28 | CX LogP: 2.59 | CX LogD: 2.52 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):