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ID: ALA1413533
Max Phase: Preclinical
Molecular Formula: C22H19N3O3
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
Standard InChI: InChI=1S/C22H19N3O3/c1-28-22-10-6-5-9-20(22)24-21(17-7-3-2-4-8-17)15-19(23-24)16-11-13-18(14-12-16)25(26)27/h2-14,21H,15H2,1H3
Standard InChI Key: OFUOEGQNHUFNKF-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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G-protein coupled receptor 55 1594 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Geminin 128009 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Botulinum neurotoxin type A 238 Activities
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Anthrax lethal factor 7585 Activities
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Beta Lactamase 819 Activities
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Botulinum neurotoxin type F 132 Activities
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Beta-lactamase 551 Activities
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Beta-lactamase 217 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: 373.41 | Molecular Weight (Monoisotopic): 373.1426 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):