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ID: ALA1866510
Max Phase: Preclinical
Molecular Formula: C11H11N5S
Molecular Weight: 245.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=S)NN=Cc1nccc2c(N)cccc12
Standard InChI: InChI=1S/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17)
Standard InChI Key: MLTULNASULCZLR-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
HEK293 82097 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Latent membrane protein 1 726 Activities
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Alpha trans-inducing protein (VP16) 945 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: 245.31 | Molecular Weight (Monoisotopic): 245.0735 | AlogP: 0.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 3.60 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.32 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):