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ID: ALA1988133
Max Phase: Preclinical
Molecular Formula: C22H19N5O5
Molecular Weight: 433.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1
Standard InChI: InChI=1S/C22H19N5O5/c1-14-11-15(2)26(25-14)13-19-8-10-21(32-19)22(28)24-23-12-18-7-9-20(31-18)16-3-5-17(6-4-16)27(29)30/h3-12H,13H2,1-2H3,(H,24,28)/b23-12+
Standard InChI Key: XMDCFXNTELLNKR-FSJBWODESA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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SUMO-activating enzyme 861 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Dual specificity protein phosphatase 6 459 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Beta-lactamase AmpC 62480 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 433.42 | Molecular Weight (Monoisotopic): 433.1386 | AlogP: 4.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 3.34 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -2.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):