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ID: ALA1438559
Max Phase: Preclinical
Molecular Formula: C10H9N5S
Molecular Weight: 231.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1nc2sc3c(c2c2nnnn12)CCCC3
Standard InChI: InChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2
Standard InChI Key: YLSZEAJBPAOIRD-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Alpha trans-inducing protein (VP16) 945 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 231.28 | Molecular Weight (Monoisotopic): 231.0579 | AlogP: 1.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: -3.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):