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ID: ALA1408526
Max Phase: Preclinical
Molecular Formula: C10H8N2O2S
Molecular Weight: 220.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(=Cc1ccc(O)c(O)c1)C(N)=S
Standard InChI: InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)
Standard InChI Key: ZGHQGWOETPXKLY-UHFFFAOYSA-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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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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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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nfo Endonuclease 4 (425 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 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: 220.25 | Molecular Weight (Monoisotopic): 220.0306 | AlogP: 1.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.47 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.39 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.30 | Np Likeness Score: 0.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):