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ID: ALA1586356
Max Phase: Preclinical
Molecular Formula: C16H16N2O5
Molecular Weight: 316.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C16H16N2O5/c1-22-13-5-2-11(3-6-13)8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9,17H2,1H3
Standard InChI Key: WDCXUDUWGZVAQD-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
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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DNA polymerase iota 116820 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Multidrug resistance protein CDR2 47 Activities
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Benomyl/methotrexate resistance protein 37 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
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Mechanisms of Action
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Properties
| Molecular Weight: 316.31 | Molecular Weight (Monoisotopic): 316.1059 | AlogP: 2.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):