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ID: ALA1576795
Max Phase: Preclinical
Molecular Formula: C15H11N5OS
Molecular Weight: 309.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2[nH]c(CSc3nnc(-c4ccncc4)o3)nc2c1
Standard InChI: InChI=1S/C15H11N5OS/c1-2-4-12-11(3-1)17-13(18-12)9-22-15-20-19-14(21-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
Standard InChI Key: MITPHGWLWUXYQO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 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: 309.35 | Molecular Weight (Monoisotopic): 309.0684 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 1.85 | CX LogD: 1.84 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -2.29 |
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):