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ID: ALA3190607
Max Phase: Preclinical
Molecular Formula: C20H17N5O2S2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
Standard InChI: InChI=1S/C20H17N5O2S2/c21-29(26,27)18-10-8-16(9-11-18)23-22-13-15-14-25(17-5-2-1-3-6-17)24-20(15)19-7-4-12-28-19/h1-14,23H,(H2,21,26,27)/b22-13+
Standard InChI Key: FIUOGNMGXXVDTP-LPYMAVHISA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Prenyl protein specific protease 365 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Probable global transcription activator SNF2L2 466 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Vero 26788 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 423.52 | Molecular Weight (Monoisotopic): 423.0824 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 2.32 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -2.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):