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ID: ALA1998429
Max Phase: Preclinical
Molecular Formula: C17H12BrN3O5
Molecular Weight: 418.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1
Standard InChI: InChI=1S/C17H12BrN3O5/c1-10-2-6-16(25-10)17(22)20-19-9-12-4-7-15(26-12)13-5-3-11(18)8-14(13)21(23)24/h2-9H,1H3,(H,20,22)/b19-9+
Standard InChI Key: OAQALWDNNXVYDU-DJKKODMXSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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)
Protein Rev 94 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Female germline-specific tumor suppressor gld-1 77 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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Aberrant vpr protein 14595 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: 418.20 | Molecular Weight (Monoisotopic): 416.9960 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):