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ID: ALA1565369
Max Phase: Preclinical
Molecular Formula: C21H20N4O4S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
Standard InChI: InChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-7-8-16)15-9-11-17(12-10-15)30(27,28)25-13-3-5-14-4-1-2-6-18(14)25/h1-2,4,6,9-12,16H,3,5,7-8,13H2,(H,22,24,26)
Standard InChI Key: HIJRXVCKOPPSKV-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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microRNA 21 (64692 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 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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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 424.48 | Molecular Weight (Monoisotopic): 424.1205 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):