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ID: ALA1536363
Max Phase: Preclinical
Molecular Formula: C21H18N2O5S
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1
Standard InChI: InChI=1S/C21H18N2O5S/c1-11-12(2)29-21(22-11)23-17(15-5-4-10-28-15)16(19(25)20(23)26)18(24)13-6-8-14(27-3)9-7-13/h4-10,17,25H,1-3H3
Standard InChI Key: UBJLSMBQHXGAQQ-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Hypoxia-inducible factor 1 alpha 6027 Activities
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Neuropeptide S receptor 15785 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Formyl peptide receptor 1 1372 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 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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Nonstructural protein 1 33327 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: 410.45 | Molecular Weight (Monoisotopic): 410.0936 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.59 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):