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ID: ALA1608847
Max Phase: Preclinical
Molecular Formula: C19H17N5
Molecular Weight: 315.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)c1ccc2nnc(-c3ccccc3)n2n1
Standard InChI: InChI=1S/C19H17N5/c1-23(14-15-8-4-2-5-9-15)18-13-12-17-20-21-19(24(17)22-18)16-10-6-3-7-11-16/h2-13H,14H2,1H3
Standard InChI Key: KPHIZDWHJHCYJM-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Beta-glucocerebrosidase 14647 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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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Mycobacterium tuberculosis variant bovis BCG 1626 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
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Properties
| Molecular Weight: 315.38 | Molecular Weight (Monoisotopic): 315.1484 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.57 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -2.12 |
References
| 1. PubChem BioAssay data set, |
| 2. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data, [10.6019/CHEMBL2095176] |
Source
Source(2):