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ID: ALA3392041
Max Phase: Preclinical
Molecular Formula: C16H15N3S2
Molecular Weight: 313.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
Standard InChI: InChI=1S/C16H15N3S2/c17-8-13-12-6-7-19(9-11-4-2-1-3-5-11)10-14(12)16(20)21-15(13)18/h1-5H,6-7,9-10,18H2
Standard InChI Key: LROMJUZVIXUUQW-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Thyroid hormone receptor beta-1 7926 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Caspase-7 3146 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Caspase-1 6235 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Saccharomyces cerevisiae 19171 Activities
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Cruzipain 33337 Activities
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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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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Anthrax lethal factor 7585 Activities
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Plasmodium falciparum 966862 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: 313.45 | Molecular Weight (Monoisotopic): 313.0707 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 2.56 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):