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ID: ALA1478587
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S3
Molecular Weight: 439.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
Standard InChI: InChI=1S/C21H17N3O2S3/c1-27-21-23-17-15-12-8-5-9-13(12)16(11-6-3-2-4-7-11)22-19(15)29-18(17)20(24-21)28-10-14(25)26/h2-4,6-7H,5,8-10H2,1H3,(H,25,26)
Standard InChI Key: RYIBMIRKLHXWMK-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Neuropeptide S receptor 15785 Activities
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Relaxin receptor 1 6345 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Histone acetyltransferase GCN5 14285 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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Chromobox protein homolog 1 92434 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Small ubiquitin-related modifier 2 88 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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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Calpain 2 1172 Activities
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Dual specificity protein phosphatase 6 459 Activities
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Streptokinase A 5805 Activities
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Envelope glycoprotein gp160 755 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 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: 439.59 | Molecular Weight (Monoisotopic): 439.0483 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.97 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 1.18 | CX LogP: 6.29 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):