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ID: ALA1603238
Max Phase: Preclinical
Molecular Formula: C18H11N3O4S2
Molecular Weight: 397.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccc(O)c2)C1=O
Standard InChI: InChI=1S/C18H11N3O4S2/c22-10-5-3-4-9(8-10)15(23)20-21-17(25)14(27-18(21)26)13-11-6-1-2-7-12(11)19-16(13)24/h1-8,22H,(H,19,24)(H,20,23)/b14-13-
Standard InChI Key: OUFODYCVMGVEJG-YPKPFQOOSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Cathepsin L 3852 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 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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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Zinc aminopeptidase 902 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aminopeptidase N 1645 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: 397.44 | Molecular Weight (Monoisotopic): 397.0191 | AlogP: 2.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
| 2. Feng J, Jin K, Zhu H, Zhang X, Zhang L, Liu J, Xu W.. (2012) A novel aminopeptidase N inhibitor developed by virtual screening approach., 22 (18): [PMID:22901392] [10.1016/j.bmcl.2012.07.086] |
Source
Source(2):