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ID: ALA1332013
Max Phase: Preclinical
Molecular Formula: C34H33F6N5O5
Molecular Weight: 591.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C32H32F3N5O3.C2HF3O2/c1-3-39-12-14-40(15-13-39)19-22-10-11-23(17-26(22)32(33,34)35)37-30(42)21-9-8-20(2)28(16-21)38-31(43)29(41)25-18-36-27-7-5-4-6-24(25)27;3-2(4,5)1(6)7/h4-11,16-18,36H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43);(H,6,7)
Standard InChI Key: HDIKFTMHYOCXFP-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
microRNA 21 64692 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Beta-glucocerebrosidase 14647 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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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Melanocortin receptor 4 10016 Activities
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Geminin 128009 Activities
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Interleukin-8 642 Activities
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Opioid receptors; mu & delta 1530 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 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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Paired box protein Pax-8 1910 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 3 15528 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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Acyl-CoA synthase 418 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: 591.63 | Molecular Weight (Monoisotopic): 591.2457 | AlogP: 5.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.38 | CX Basic pKa: 7.89 | CX LogP: 5.65 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):