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ID: ALA1381243
Max Phase: Preclinical
Molecular Formula: C25H21BrN4O4S
Molecular Weight: 553.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C25H21BrN4O4S/c1-2-3-15-30-23-21(27-17-11-7-8-12-18(17)28-23)22(35(32,33)16-9-5-4-6-10-16)24(30)29-25(31)19-13-14-20(26)34-19/h4-14H,2-3,15H2,1H3,(H,29,31)
Standard InChI Key: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Survival motor neuron protein 34246 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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Neuropeptide S receptor 15785 Activities
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Relaxin receptor 1 6345 Activities
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SUMO-activating enzyme 861 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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SUMO E1/E2 116 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 Activities
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Protein RecA 2211 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Vero 26788 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: 553.44 | Molecular Weight (Monoisotopic): 552.0467 | AlogP: 5.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):