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ID: ALA1488366
Max Phase: Preclinical
Molecular Formula: C16H14N6S
Molecular Weight: 322.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1
Standard InChI: InChI=1S/C16H14N6S/c17-22-15(11-6-2-1-3-7-11)20-21-16(22)23-10-14-18-12-8-4-5-9-13(12)19-14/h1-9H,10,17H2,(H,18,19)
Standard InChI Key: RCQVGIFNTYCBCW-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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: 322.40 | Molecular Weight (Monoisotopic): 322.1001 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -2.44 |
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):