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ID: ALA601543
Max Phase: Preclinical
Molecular Formula: C35H34N2O6S
Molecular Weight: 485.61
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): GNF-Pf-1947
Synonyms from Alternative Forms(1):
Canonical SMILES: CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-]
Standard InChI: InChI=1S/C33H29N2O2.C2H6O4S/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-6-7(3,4)5/h5-23H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
Standard InChI Key: NSPWDHRUHGREHB-UHFFFAOYSA-M
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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BJ 6930 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 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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Alkaline phosphatase placental-like 1197 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
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Intestinal alkaline phosphatase 724 Activities
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Eyes absent homolog 2 5884 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Toll-like receptor 9 943 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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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Hepatocyte nuclear factor 4-alpha 301 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Perilipin-1 234 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 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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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 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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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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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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6-phospho-1-fructokinase 7870 Activities
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Intestinal alkaline phosphatase 419 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Plasmodium falciparum 966862 Activities
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CHO 4503 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Beta Lactamase 819 Activities
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Aberrant vpr protein 14595 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 485.61 | Molecular Weight (Monoisotopic): 485.2224 | AlogP: 7.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -0.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):