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ID: ALA1447588
Max Phase: Preclinical
Molecular Formula: C5H7N5S
Molecular Weight: 169.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC(S)C2N=CNC2=N1
Standard InChI: InChI=1S/C5H7N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2,4,11H,(H3,6,7,8,9,10)
Standard InChI Key: QODVPPGFYGRVGU-UHFFFAOYSA-N
Associated Targets(Human)
Lymphoblastoid cell (5959 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RXRA Tclin Retinoid X receptor alpha (3637 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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GMNN Tbio Geminin (128009 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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CXCL8 Tchem Interleukin-8 (642 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Plasmodium falciparum (966862 Activities)
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Pmp22 Peripheral myelin protein 22 (1279 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Tb08.30K1.730 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: 169.21 | Molecular Weight (Monoisotopic): 169.0422 | AlogP: -1.03 | #Rotatable Bonds: 0 |
| Polar Surface Area: 75.13 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 10.22 | CX LogP: -0.25 | CX LogD: -0.86 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.41 | Np Likeness Score: 0.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):