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ID: ALA1495381
Max Phase: Preclinical
Molecular Formula: C5H8N4OS
Molecular Weight: 154.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O.S=C1NC=NC2N=CNC12
Standard InChI: InChI=1S/C5H6N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-4H,(H,6,7)(H,8,9,10);1H2
Standard InChI Key: IFEFZCPXSZSSQI-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lymphoblastoid cell 5959 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Hemoglobin beta chain 329 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Survival motor neuron protein 34246 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Vitamin D receptor 26531 Activities
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Retinoid X receptor alpha 3637 Activities
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Estrogen receptor alpha 17718 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Bile acid receptor FXR 6228 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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Glucocorticoid receptor 14987 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Interleukin-8 642 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Peripheral myelin protein 22 1279 Activities
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Putative uncharacterized protein 6616 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: 154.20 | Molecular Weight (Monoisotopic): 154.0313 | AlogP: -0.73 | #Rotatable Bonds: 0 |
| Polar Surface Area: 48.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 5.07 | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.45 | Np Likeness Score: 0.13 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):