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ID: ALA1368778
Max Phase: Preclinical
Molecular Formula: C20H16N4OS2
Molecular Weight: 392.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1
Standard InChI: InChI=1S/C20H16N4OS2/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)
Standard InChI Key: DASNNXHOFVVNBS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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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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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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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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Botulinum neurotoxin type A 238 Activities
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Anthrax lethal factor 7585 Activities
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Botulinum neurotoxin type F 132 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: 392.51 | Molecular Weight (Monoisotopic): 392.0766 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):