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ID: ALA1706407
Max Phase: Preclinical
Molecular Formula: C25H21N3O4S
Molecular Weight: 459.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C25H21N3O4S/c1-27(19-7-3-2-4-8-19)21-13-11-17(16-22(21)28(31)32)15-18(12-14-24(29)30)25-26-20-9-5-6-10-23(20)33-25/h2-11,13,15-16H,12,14H2,1H3,(H,29,30)/b18-15-
Standard InChI Key: XQILZURWAUDZSB-SDXDJHTJSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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Phosphoglycerate kinase, glycosomal 2184 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: 459.53 | Molecular Weight (Monoisotopic): 459.1253 | AlogP: 6.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.57 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 2.02 | CX LogP: 6.30 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):