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ID: ALA2002767
Max Phase: Preclinical
Molecular Formula: C11H9BrN2O3S2
Molecular Weight: 361.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1O
Standard InChI: InChI=1S/C11H9BrN2O3S2/c1-17-8-3-6(2-7(12)10(8)16)4-13-14-9(15)5-19-11(14)18/h2-4,16H,5H2,1H3/b13-4+
Standard InChI Key: CCGVPHHVIDJTAS-YIXHJXPBSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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M1AAP Zinc aminopeptidase (902 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Large T antigen (1457 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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vpr 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 |
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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: 361.24 | Molecular Weight (Monoisotopic): 359.9238 | AlogP: 2.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):