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ID: ALA1582355
Max Phase: Preclinical
Molecular Formula: C16H22N6O4
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)Nc1nc(N)c([N+](=O)[O-])c(Nc2cc(OC)ccc2OC)n1
Standard InChI: InChI=1S/C16H22N6O4/c1-5-9(2)18-16-20-14(17)13(22(23)24)15(21-16)19-11-8-10(25-3)6-7-12(11)26-4/h6-9H,5H2,1-4H3,(H4,17,18,19,20,21)
Standard InChI Key: PRNSIJYOJBHTBQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Eyes absent homolog 2 5884 Activities
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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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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Streptokinase A 5805 Activities
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Vacuolar aminopeptidase 1 9 Activities
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Plasmodium falciparum 966862 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: 362.39 | Molecular Weight (Monoisotopic): 362.1703 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 137.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 3.86 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):