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ID: ALA3199323
Max Phase: Preclinical
Molecular Formula: C17H16N2O5
Molecular Weight: 328.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H16N2O5/c1-10(2)14-9-15(11(3)7-16(14)20)18-24-17(21)12-5-4-6-13(8-12)19(22)23/h4-10H,1-3H3/b18-15-
Standard InChI Key: MTQALLSXLREZEC-SDXDJHTJSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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SKN7 Transcription factor SKN7 (365 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: 328.32 | Molecular Weight (Monoisotopic): 328.1059 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.41 | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):