| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268935
Max Phase: Preclinical
Molecular Formula: C12H12BrN3S2
Molecular Weight: 342.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2
Standard InChI: InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2
Standard InChI Key: LXNKRCQRMCZKJB-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 122 Activities
Protoporphyrinogen IX oxidase 24 Activities
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Scenedesmus acutus 534 Activities
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Echinochloa esculenta 317 Activities
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Molecule Features
| Natural Product: Yes | 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: 342.29 | Molecular Weight (Monoisotopic): 340.9656 | AlogP: 4.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 14.79 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.05 |
References
| 1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones, 20 (1): [10.1584/jpestics.20.41] |
| 2. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K. (1997) Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines, 22 (4): [10.1584/jpestics.22.303] |
| 3. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1996) Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines, 21 (2): [10.1584/jpestics.21.187] |
Source
Source(1):