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ID: ALA1363719
Max Phase: Preclinical
Molecular Formula: C19H15N3O7
Molecular Weight: 397.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C19H15N3O7/c1-28-15-9-11(14(22(26)27)10-16(15)29-2)8-13-17(23)20-19(25)21(18(13)24)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,23,25)/b13-8+
Standard InChI Key: NSFNNUVCCRPNIM-MDWZMJQESA-N
Associated Targets(Human)
Mannose-6-phosphate isomerase 940 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Perilipin-1/ABHD5 45 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Muscleblind-like protein 1 34431 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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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 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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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 397.34 | Molecular Weight (Monoisotopic): 397.0910 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):