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ID: ALA1521374
Max Phase: Preclinical
Molecular Formula: C16H12N4OS
Molecular Weight: 308.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1
Standard InChI: InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)15-19-20-16(21-15)22-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)
Standard InChI Key: LZDXZPOBLINBEO-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 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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Aldehyde dehydrogenase 1A1 77053 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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Importin subunit beta-1/Snurportin-1 25097 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
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Aberrant vpr protein 14595 Activities
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Sagittaria latifolia 66 Activities
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Schoenoplectus acutus 66 Activities
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Echinochloa crus-galli 3685 Activities
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Oryza sativa 2923 Activities
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Abutilon theophrasti 831 Activities
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Convolvulaceae 72 Activities
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Avena sativa 212 Activities
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Spodoptera litura 1708 Activities
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Culex pipiens pallens 759 Activities
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Tetranychus cinnabarinus 1124 Activities
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Musca domestica 713 Activities
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Rhizoctonia solani 2251 Activities
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Helminthosporium 185 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: 308.37 | Molecular Weight (Monoisotopic): 308.0732 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
| 2. Mishra L, Singh VK, Dubey NK, Mishra AK.. (1993) Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles., 57 (6): [PMID:7763889] [10.1271/bbb.57.989] |
Source
Source(2):