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ID: ALA1338466
Max Phase: Preclinical
Molecular Formula: C17H15ClN8
Molecular Weight: 366.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nnnc2C(Cl)c2nnnn2-c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C17H15ClN8/c1-11-3-7-13(8-4-11)25-16(19-21-23-25)15(18)17-20-22-24-26(17)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
Standard InChI Key: GXXXXLWZIMUACS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 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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Heat shock protein HSP 90-alpha 4115 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 Activities
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HSP40, subfamily A, putative 505 Activities
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T-complex protein 1 subunit beta 5007 Activities
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HSP90 947 Activities
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Transcription factor SKN7 365 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: 366.82 | Molecular Weight (Monoisotopic): 366.1108 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):