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ID: ALA3195226
Max Phase: Preclinical
Molecular Formula: C17H17N7O2
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21)/b18-10+
Standard InChI Key: ZCVXYSHXJFVMBL-VCHYOVAHSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Type-1 angiotensin II receptor 5176 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Kappa opioid receptor 16155 Activities
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HEK293 82097 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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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Beta-galactosidase 1278 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 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: 351.37 | Molecular Weight (Monoisotopic): 351.1444 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 3.13 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):