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ID: ALA2004344
Max Phase: Preclinical
Molecular Formula: C19H19N3OS
Molecular Weight: 337.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12
Standard InChI: InChI=1S/C19H19N3OS/c1-23-11-10-20-19(24)22-21-13-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18/h2-9,12-13H,10-11H2,1H3,(H2,20,22,24)/b21-13+
Standard InChI Key: LSQJOTMPWZJCFX-FYJGNVAPSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Beta-glucocerebrosidase 14647 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 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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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 337.45 | Molecular Weight (Monoisotopic): 337.1249 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 2.68 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.25 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):