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ID: ALA1982888
Max Phase: Preclinical
Molecular Formula: C21H11ClN2O4S
Molecular Weight: 422.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)cc1Cl
Standard InChI: InChI=1S/C21H11ClN2O4S/c22-14-9-11(5-7-13(14)20(26)27)17-8-6-12(28-17)10-18-19(25)24-16-4-2-1-3-15(16)23-21(24)29-18/h1-10H,(H,26,27)/b18-10+
Standard InChI Key: BLROOPWXPSGUBH-VCHYOVAHSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 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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Dual specificity protein phosphatase 3 1161 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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Cysteine protease ATG4B 985 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 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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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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Phospholipase A2 group 1B 720 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Glutaminase kidney isoform, mitochondrial 16997 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Eyes absent homolog 2 5884 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
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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Envelope glycoprotein gp160 755 Activities
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Short transient receptor potential channel 4 1615 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Multidrug resistance protein CDR1 48 Activities
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Multidrug resistance protein CDR2 47 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 Activities
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Phosphoglycerate kinase 480 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: 422.85 | Molecular Weight (Monoisotopic): 422.0128 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.81 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.90 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 1.09 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):