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ID: ALA1602599
Max Phase: Preclinical
Molecular Formula: C17H19N7
Molecular Weight: 321.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1
Standard InChI: InChI=1S/C17H19N7/c1-22(14-7-3-2-4-8-14)15-19-16(23-10-5-6-11-23)21-17(20-15)24-12-9-18-13-24/h2-4,7-9,12-13H,5-6,10-11H2,1H3
Standard InChI Key: BXSFUKRCGLOBQQ-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Thyroid stimulating hormone receptor 29986 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Alpha-synuclein 10960 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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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Anthrax lethal factor 7585 Activities
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Streptokinase A 5805 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 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
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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: 321.39 | Molecular Weight (Monoisotopic): 321.1702 | AlogP: 2.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):