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ID: ALA3195038
Max Phase: Preclinical
Molecular Formula: C13H18N6
Molecular Weight: 258.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(/C=N/Nc2nncn2N)cc1
Standard InChI: InChI=1S/C13H18N6/c1-13(2,3)11-6-4-10(5-7-11)8-15-17-12-18-16-9-19(12)14/h4-9H,14H2,1-3H3,(H,17,18)/b15-8+
Standard InChI Key: CZTPFVJLANCIEZ-OVCLIPMQSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Fructose-bisphosphate aldolase A 247 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 258.33 | Molecular Weight (Monoisotopic): 258.1593 | AlogP: 1.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 6.02 | CX LogP: 1.99 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):