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ID: ALA2006431
Max Phase: Preclinical
Molecular Formula: C23H16N8O3S
Molecular Weight: 484.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O
Standard InChI: InChI=1S/C23H16N8O3S/c32-21-17(14-24-26-18-11-5-4-10-16(18)22(33)34)20(25-19-12-6-7-13-30(19)21)35-23-27-28-29-31(23)15-8-2-1-3-9-15/h1-14,26H,(H,33,34)/b24-14+
Standard InChI Key: CNELPSOWFYTFOH-ZVHZXABRSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 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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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 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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EYA2 Tbio Eyes absent homolog 2 (5884 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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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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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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POLH Tchem DNA polymerase eta (21678 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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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 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: 484.50 | Molecular Weight (Monoisotopic): 484.1066 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.66 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 1.14 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -2.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):